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CJT

Summary
Name:4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
Formula:C21 H32 N6 O
Formal charge:0
Formula weight:384.518 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-
InChIKeyInChI1.03APLFXDJBXZUPOM-BIAGXBKMSA-N
SMILES_CANONICALCACTVS3.385CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23
SMILESCACTVS3.385CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23
SMILES_CANONICALOpenEye OEToolkits2.0.6CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N
SMILESOpenEye OEToolkits2.0.6CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N

217705

PDB entries from 2024-03-27

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