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SummaryGeometryRelated PDB entries

A1BI1

Summary
Name:{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
Formula:C26 H26 N6 O2
Formal charge:0
Formula weight:454.524 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
OpenEye OEToolkits3.1.0.0[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(C1CC1)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChIInChI1.06InChI=1S/C26H26N6O2/c27-24-22-23(17-10-12-21(13-11-17)34-20-6-2-1-3-7-20)30-32(25(22)29-16-28-24)19-5-4-14-31(15-19)26(33)18-8-9-18/h1-3,6-7,10-13,16,18-19H,4-5,8-9,14-15H2,(H2,27,28,29)/t19-/m1/s1
InChIKeyInChI1.06GMAYFNOHSBTWNT-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C6CC6
SMILESCACTVS3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C6CC6
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C6CC6)N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C6CC6)N

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PDB entries from 2026-02-11

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