V84

2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Created:2020-07-14
Last modified:  2021-11-03

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count67
Aromatic Bond Count16
2D diagram of V84

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Chemical Component Summary

Name2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-azanyl-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-~{N}-(3-oxidanylcyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
FormulaC25 H28 N6 O3
Molecular Weight460.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
SMILESCACTVS3.385C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[CH]6C[CH](O)C6)c5n4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
Canonical SMILESCACTVS3.385 C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
InChIInChI1.03 InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
InChIKeyInChI1.03 DKTOKFSQYVFDRK-KKXDTOCCSA-N