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SummaryGeometryRelated PDB entries

CZ4

Summary
Name:5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
Formula:C27 H38 Cl N7 O3 S
Formal charge:0
Formula weight:576.154 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits2.0.45-chloranyl-~{N}2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxy-phenyl]-~{N}4-(1-methyl-3-propan-2-ylsulfonyl-pyrazol-4-yl)pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(Nc2ncc(Cl)c(Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3OC(C)C)C4CCN(C)CC4)C
InChIInChI1.03InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)
InChIKeyInChI1.03CNIWZQPSVDYFSY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
SMILESCACTVS3.385CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl
SMILESOpenEye OEToolkits2.0.4Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl

218853

PDB entries from 2024-04-24

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