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

C25H31N5O4CAS 938440-64-3465.55 g/mol

Open in Covalent MOL file
ONONNONNHO
AlcoholEtherTertiary 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 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
5
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
938440-64-3
SMILES
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey
RFSMUFRPPYDYRD-CALCHBBNSA-N
InChI
InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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, 4H), 3.90 (sext, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.30 (t, J = 7.0 Hz, 4H), 3.30 (d, J = 7.0 Hz, 4H), 2.00 (br s, 1H), 1.19 (d, J = 7.0 Hz, 6H).
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, 72.2, 67.2, 65.5, 58.4, 56.0, 50.4, 18.5.
[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.

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Names and synonyms

2 names
  • Benzenemethanol, 5-[2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-(4-morpholinyl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy-, rel-
  • Ku 0063794

Work with Rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-(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-methylbenzamide1009298-59-234 % similar 2,5-Dimethoxybenzyl alcohol33524-31-132 % similar 5-Bromo-2-methoxybenzenemethanol80866-82-631 % similar 3-(Hydroxymethyl)-4-methoxyphenylboronic Acid908142-03-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol1009298-09-2

Elsewhere

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