5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol

C₂₅H₃₁N₅O₄CAS 1009298-09-2465.55 g/mol

Open in Covalent MOL file

Alcohol Ether Tertiary amine

Properties

Molecular formula: C₂₅H₃₁N₅O₄
Molar mass: 465.55 g/mol
Exact mass: 465.2376 Da
logP: 2.64Crippen estimate
Polar surface area: 93.1 Å²
H-bond donors / acceptors: 1 / 9
Rotatable bonds: 5
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1009298-09-2

SMILES

COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO

InChIKey

KVLFRAWTRWDEDF-IRXDYDNUSA-N

InChI

InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.30 (d, J = 7.7 Hz, 1H), 7.81 (d, J = 7.7 Hz, 1H), 7.57 (m, J = 7.7, 1.6 Hz, 1H), 7.57 (m, J = 1.6 Hz, 1H), 7.01 (d, J = 7.7 Hz, 1H), 4.71 (s, 2H), 3.90 (t, J = 7.0 Hz, 2H), 3.90 (d, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 2H), 3.90 (d, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.30 (t, J = 7.0 Hz, 2H), 3.30 (sext, J = 7.0 Hz, 1H), 3.30 (t, J = 7.0 Hz, 2H), 3.30 (sext, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.22 (d, J = 7.0 Hz, 3H), 1.22 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 181.7, 180.1, 163.0, 161.6, 157.3, 136.5, 133.8, 127.9, 127.4, 126.9, 126.8, 120.4, 114.6, 75.2, 75.2, 67.2, 67.2, 65.5, 56.4, 56.4, 56.0, 49.4, 49.4, 18.3, 18.3.

[M + H]+

[M + H]+ Calcd for C25H32N5O4 466.2449

[M + Na]+

[M + Na]+ Calcd for C25H31N5NaO4 488.2268

[M − H]−

[M − H]− Calcd for C25H30N5O4 464.2303

Elemental analysis

Anal. Calcd for C25H31N5O4: C, 64.50; H, 6.71; N, 15.04.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Benzenemethanol, 5-[2,4-bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methanol
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
AZD 8055
CCG 168
NVP-CCG 168
[5-[2,4-Bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
AZD-8055
AZD8055

Work with 5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-E]pyrimidin-7-yl]-N-methylbenzamide1009298-59-257 % similar 2,5-Dimethoxybenzyl alcohol33524-31-133 % similar 5-Bromo-2-methoxybenzenemethanol80866-82-632 % similar 3-(Hydroxymethyl)-4-methoxyphenylboronic Acid908142-03-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol938440-64-3

Elsewhere

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