N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide

C26H24ClF3N8O — CID 58973092

IUPACN-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide
SMILESCN(C)c1cc(C(=O)Nc2ccc(Cl)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N8O/c1-37(2)19-10-15(9-16(11-19)26(28,29)30)24(39)35-18-5-6-20(27)21(12-18)36-25-31-7-8-38(25)23-13-22(32-14-33-23)34-17-3-4-17/h5-14,17H,3-4H2,1-2H3,(H,31,36)(H,35,39)(H,32,33,34)
InChIKeyGNFGZSNXIZHCHK-UHFFFAOYSA-N
MW556.98 g/mol
LogP5.97
Rot. Bonds8

About N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide

N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide (PubChem CID 58973092) has the molecular formula C26H24ClF3N8O and a molecular weight of 556.98 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide
PubChem CID58973092
Molecular FormulaC26H24ClF3N8O
Molecular Weight556.98 g/mol
Exact Mass556.17
IUPAC NameN-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide
SMILESCN(C)c1cc(C(=O)Nc2ccc(Cl)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24ClF3N8O/c1-37(2)19-10-15(9-16(11-19)26(28,29)30)24(39)35-18-5-6-20(27)21(12-18)36-25-31-7-8-38(25)23-13-22(32-14-33-23)34-17-3-4-17/h5-14,17H,3-4H2,1-2H3,(H,31,36)(H,35,39)(H,32,33,34)
InChIKeyGNFGZSNXIZHCHK-UHFFFAOYSA-N
XLogP5.97
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 11700006
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-iodophenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 70878591
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11526081
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 58973057
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-fluorophenyl]benzamide
CID 58973162
2-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 142685926
(5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate
CID 70869653
3-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703958
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25056766
N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
CID 68705058
6-(2-chloroimidazol-1-yl)-N-cyclopropylpyrimidin-4-amine
CID 58973138

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide (CID 58973092) is N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide is CN(C)c1cc(C(=O)Nc2ccc(Cl)c(Nc3nccn3-c3cc(NC4CC4)ncn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is GNFGZSNXIZHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8O/c1-37(2)19-10-15(9-16(11-19)26(28,29)30)24(39)35-18-5-6-20(27)21(12-18)36-25-31-7-8-38(25)23-13-22(32-14-33-23)34-17-3-4-17/h5-14,17H,3-4H2,1-2H3,(H,31,36)(H,35,39)(H,32,33,34).
What are the key properties of N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide?
N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 556.98 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58973092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).