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C₂₇H₃₂N₈O₂CAS 955365-80-7500.61 g/mol

Open in Covalent MOL file

Alcohol Alkene Secondary amine Tertiary amine

Properties

Molecular formula: C₂₇H₃₂N₈O₂
Molar mass: 500.61 g/mol
Exact mass: 500.2648 Da
logP: 2.89Crippen estimate
Polar surface area: 104.3 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H340 May cause genetic defects97.2% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, P501

Identifiers

CAS number

955365-80-7

SMILES

C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1

InChIKey

BKWJAKQVGHWELA-UHFFFAOYSA-N

InChI

InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.29 (s, 1H), 7.56 (t, J = 7.7 Hz, 1H), 6.92 (dd, J = 7.7, 1.4 Hz, 1H), 6.88 (d, J = 7.7 Hz, 2H), 6.87 (dd, J = 7.7, 1.4 Hz, 1H), 6.65 (d, J = 7.7 Hz, 2H), 5.83 (ddt, J = 16.8, 10.8, 6.8 Hz, 1H), 5.17 (m, J = 10.8, 1.4 Hz, 1H), 5.15 (m, J = 16.8, 1.4 Hz, 1H), 3.90 (d, J = 6.8 Hz, 2H), 3.60 (br s, 1H), 3.24 (t, J = 7.0 Hz, 4H), 3.06 (t, J = 7.0 Hz, 4H), 2.22 (s, 3H), 2.00 (br s, 1H), 1.62 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.2, 171.1, 169.5, 164.6, 163.1, 157.3, 143.3, 137.5, 136.9, 131.2, 118.5, 114.9, 114.8, 113.5, 112.2, 108.7, 83.6, 54.5, 50.0, 42.6, 39.8, 31.4.

[M + H]+

[M + H]+ Calcd for C27H33N8O2 501.2721

[M + Na]+

[M + Na]+ Calcd for C27H32N8NaO2 523.2540

[M − H]−

[M − H]− Calcd for C27H31N8O2 499.2575

Elemental analysis

Anal. Calcd for C27H32N8O2: C, 64.78; H, 6.44; N, 22.38.

Weigh it out

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

Names and synonyms

10 names

3H-Pyrazolo[3,4-d]pyrimidin-3-one, 1,2-dihydro-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(2-propen-1-yl)-
1,2-Dihydro-1-[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]-6-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(2-propen-1-yl)-3H-pyrazolo[3,4-d]pyrimidin-3-one
MK 1775
2-Allyl-1-[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
AZD 1775
WEE 1-1
1-[6-(2-Hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
1-[6-(2-Hydroxypropan-2-yl)pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
AZD1775
AZD-1775

Work with Adavosertib

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Similar compounds

Wz31461214265-56-137 % similar N-[3-[[5-Chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]thio]phenyl]-2-propenamide1214265-57-237 % similar Olmutinib1353550-13-631 % similar tert-Butyl 4-(6-(6-bromo-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydro-pyrido(2,3-d)pyrimidin-2-ylamino)-pyridin-3-yl)-piperazine-1-carboxylate571188-82-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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