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Summary Geometry Related PDB entries

A1CAD

Summary

Name:	5-cyclopropyl-N~2~-[2,6-difluoro-4-(methanesulfonyl)phenyl]-N~2~-methyl-6-(1-methyl-1H-imidazol-4-yl)-N~4~-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
Formula:	C23 H24 F2 N8 O2 S
Formal charge:	0
Formula weight:	514.551 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-cyclopropyl-N~2~-[2,6-difluoro-4-(methanesulfonyl)phenyl]-N~2~-methyl-6-(1-methyl-1H-imidazol-4-yl)-N~4~-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits	3.1.0.0	~{N}2-[2,6-bis(fluoranyl)-4-methylsulfonyl-phenyl]-5-cyclopropyl-~{N}2-methyl-6-(1-methylimidazol-4-yl)-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CS(=O)(=O)c1cc(F)c(c(F)c1)N(C)c1nc(Nc2cc(C)[NH]n2)c(C2CC2)c(n1)c1cn(C)cn1
InChI	InChI	1.06	InChI=1S/C23H24F2N8O2S/c1-12-7-18(31-30-12)27-22-19(13-5-6-13)20(17-10-32(2)11-26-17)28-23(29-22)33(3)21-15(24)8-14(9-16(21)25)36(4,34)35/h7-11,13H,5-6H2,1-4H3,(H2,27,28,29,30,31)
InChIKey	InChI	1.06	POKVQQVLRJLUAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc(c1)c2nc(nc(Nc3cc(C)[nH]n3)c2C4CC4)N(C)c5c(F)cc(cc5F)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cn1cnc(c1)c2nc(nc(Nc3cc(C)[nH]n3)c2C4CC4)N(C)c5c(F)cc(cc5F)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(n[nH]1)Nc2c(c(nc(n2)N(C)c3c(cc(cc3F)S(=O)(=O)C)F)c4cn(cn4)C)C5CC5
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n[nH]1)Nc2c(c(nc(n2)N(C)c3c(cc(cc3F)S(=O)(=O)C)F)c4cn(cn4)C)C5CC5

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PDB entries from 2026-03-18

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