Structural Complex
Chemical ID: A1C66
IUPAC Name: N-[(3M)-3-{5-chloro-2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)c[nH]c2c1
InChI: InChI=1S/C22H21N5O/c1-2-4-20-18(3-1)19(15-24-20)21-9-10-23-22(26-21)25-16-5-7-17(8-6-16)27-11-13-28-14-12-27/h1-10,15,24H,11-14H2,(H,23,25,26)
InChI Key: UFJLSLOQYSZPMI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H27 Cl N6 O2
Molecular weight: 490.985
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[(3M)-3-{5-chloro-2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}-1-methyl-1H-indol-6-yl]propanamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-[5-chloranyl-2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]-1-methyl-indol-6-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCC(=O)Nc1cc2c(cc1)c(cn2C)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCOCC1
InChI InChI 1.06 InChI=1S/C26H27ClN6O2/c1-3-24(34)29-18-6-9-20-21(16-32(2)23(20)14-18)25-22(27)15-28-26(31-25)30-17-4-7-19(8-5-17)33-10-12-35-13-11-33/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKey InChI 1.06 NXNHFUXTSXLWDY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(=O)Nc1ccc2c(c1)n(C)cc2c3nc(Nc4ccc(cc4)N5CCOCC5)ncc3Cl
SMILES CACTVS 3.385 CCC(=O)Nc1ccc2c(c1)n(C)cc2c3nc(Nc4ccc(cc4)N5CCOCC5)ncc3Cl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)Nc1ccc2c(c1)n(cc2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)Cl)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)Nc1ccc2c(c1)n(cc2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)Cl)C
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