Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

J3A

Summary
Name:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Formula:C21 H25 N7
Formal charge:0
Formula weight:375.47 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
OpenEye OEToolkits2.0.66-(4-methylpiperazin-1-yl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-[(~{E})-2-phenylethenyl]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChIInChI1.03InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
InChIKeyInChI1.03BLQYVHBZHAISJM-CMDGGOBGSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/C=C/c4ccccc4)n2
SMILESCACTVS3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccccc3)N4CCN(CC4)C
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC4)C

231029

PDB entries from 2025-02-05

PDB statisticsPDBj update infoContact PDBjnumon