A1IG6

~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide

Created: 2024-07-03
Last modified:  2024-09-11

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count16
2D diagram of A1IG6
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Chemical Component Summary

Name~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide
FormulaC25 H30 F N9 O
Molecular Weight491.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[CH](C5)NC
SMILESOpenEye OEToolkits2.0.7CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
Canonical SMILESCACTVS3.385 CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)Nc1cc(c(cc1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5
InChIInChI1.06 InChI=1S/C25H30FN9O/c1-3-24(36)32-20-10-19(18(26)9-21(20)34-8-4-5-17(14-34)28-2)31-22-11-23(30-16-6-7-16)35-25(33-22)15(12-27)13-29-35/h9-11,13,16-17,28,30H,3-8,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1
InChIKeyInChI1.06 OGORXCIJCPHAET-KRWDZBQOSA-N