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SummaryGeometryRelated PDB entries

A1B8E

Summary
Name:[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Formula:C32 H37 Cl F N7 O2
Formal charge:0
Formula weight:606.133 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2R)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
OpenEye OEToolkits3.1.0.02-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoranylpropanoyl)piperazin-2-yl]ethanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN1CCCC1COc1nc2CN(CCc2c(n1)N1CC(CC#N)N(CC1)C(=O)C(C)F)c1cccc2cccc(Cl)c21
InChIInChI1.06InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23+,24+/m1/s1
InChIKeyInChI1.06BQFJNAAUAQEWHZ-NHTMILBNSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56
SMILESCACTVS3.385C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F
SMILESOpenEye OEToolkits3.1.0.0CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F

247947

PDB entries from 2026-01-21

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