IA0

[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone

Created:2022-03-03
Last modified:  2023-01-25

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count71
Aromatic Bond Count22
2D diagram of IA0
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Chemical Component Summary

Name[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone
Systematic Name (OpenEye OEToolkits)[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone
FormulaC27 H29 F N8 O
Molecular Weight500.571
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)C4CCN(C(C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C
Canonical SMILESCACTVS3.385 C[C@H]1C[C@@H](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)[C@@H]4CCN([C@H](C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C
InChIInChI1.06 InChI=1S/C27H29FN8O/c1-15-6-16(2)8-19(7-15)30-27-29-12-18-13-35(14-25(18)31-27)20-4-5-36(17(3)9-20)26(37)21-10-23-24(11-22(21)28)33-34-32-23/h6-8,10-12,17,20H,4-5,9,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34)/t17-,20+/m0/s1
InChIKeyInChI1.06 HMUPZCBYZUCXOP-FXAWDEMLSA-N

Related Resource References

Resource NameReference
PubChem 166451601