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Summary Geometry Related PDB entries

KIM

Summary

Name:	N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Formula:	C22 H24 N6 O3
Formal charge:	0
Formula weight:	420.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	N'-methyl-N'-(3-methyl-1H-indazol-6-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(Nc2nccc(n2)N(C)c3ccc4c([nH]nc4C)c3)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChIKey	InChI	1.03	FLXGQDHYCWXTAI-UHFFFAOYSA-N

224931

数据于2024-09-11公开中

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