99J

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

Created: 2017-04-11
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count18
2D diagram of 99J
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Chemical Component Summary

Name6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
SynonymsRAC-IV-016
Systematic Name (OpenEye OEToolkits)6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-prop-2-enyl-1-[6-[(1~{S})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
FormulaC26 H27 F3 N8 O2
Molecular Weight540.54
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c5c(Nc2ncc1C(=O)N(C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)c4n3)cc2
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)C(C(F)(F)F)O
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)[C@@H](C(F)(F)F)O
InChIInChI1.03 InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1
InChIKeyInChI1.03 DQUHCAHRQQRKGR-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 132472994