English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KF3

Summary

Name:	2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
Formula:	C20 H19 F3 N6 O2
Formal charge:	0
Formula weight:	432.399 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.7	2-~{tert}-butyl-5-(pyrimidin-5-ylamino)-~{N}-[3-(trifluoromethyloxy)phenyl]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1cncnc1
InChI	InChI	1.03	InChI=1S/C20H19F3N6O2/c1-19(2,3)18-26-10-15(27-13-8-24-11-25-9-13)16(29-18)17(30)28-12-5-4-6-14(7-12)31-20(21,22)23/h4-11,27H,1-3H3,(H,28,30)
InChIKey	InChI	1.03	FANWTWSOWRMEEV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
SMILES	CACTVS	3.385	CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon