98G

1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

Created: 2017-04-09
Last modified:  2018-04-04

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count18
2D diagram of 98G
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Chemical Component Summary

Name1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Systematic Name (OpenEye OEToolkits)6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-[(1~{R})-1-oxidanylethyl]pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one
FormulaC26 H30 N8 O2
Molecular Weight486.569
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CCN(C)CC4)cc5
SMILESCACTVS3.385C[CH](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
SMILESOpenEye OEToolkits2.0.6CC(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
Canonical SMILESCACTVS3.385 C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O
InChIInChI1.03 InChI=1S/C26H30N8O2/c1-4-12-33-25(36)21-17-27-26(30-24(21)34(33)23-7-5-6-22(29-23)18(2)35)28-19-8-10-20(11-9-19)32-15-13-31(3)14-16-32/h4-11,17-18,35H,1,12-16H2,2-3H3,(H,27,28,30)/t18-/m1/s1
InChIKeyInChI1.03 FMCQFFXZPOWFBR-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 67170974