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Summary Geometry Related PDB entries

939

Summary

Name:	1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE
Formula:	C22 H24 F3 N7 O2
Formal charge:	0
Formula weight:	475.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	1.7.2	1-methyl-5-[2-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyloxy)phenyl]amino]pyrimidin-4-yl]pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1cc(n(c1)C)c2nc(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H24F3N7O2/c1-30-7-9-32(10-8-30)15-3-4-19(34-22(23,24)25)17(12-15)29-21-27-6-5-16(28-21)18-11-14(20(26)33)13-31(18)2/h3-6,11-13H,7-10H2,1-2H3,(H2,26,33)(H,27,28,29)
InChIKey	InChI	1.03	HGBZKLOZYQAERY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2
SMILES	CACTVS	3.370	CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc(cn4C)C(N)=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N
SMILES	OpenEye OEToolkits	1.7.2	Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C)C(=O)N

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