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

C25H22F3N7O — CID 11526081

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C25H22F3N7O/c1-15-5-6-16(23(36)33-19-4-2-3-17(12-19)25(26,27)28)11-20(15)34-24-29-9-10-35(24)22-13-21(30-14-31-22)32-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,29,34)(H,33,36)(H,30,31,32)
InChIKeyMWZYBPOGALCMJM-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.56
Rot. Bonds7

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

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11526081) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11526081
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C25H22F3N7O/c1-15-5-6-16(23(36)33-19-4-2-3-17(12-19)25(26,27)28)11-20(15)34-24-29-9-10-35(24)22-13-21(30-14-31-22)32-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,29,34)(H,33,36)(H,30,31,32)
InChIKeyMWZYBPOGALCMJM-UHFFFAOYSA-N
XLogP5.56
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
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-[4-chloro-3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-3-(dimethylamino)-5-(trifluoromethyl)benzamide
CID 58973092
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-fluorophenyl]benzamide
CID 58973162
(5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate
CID 70869653
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]-3-[[3-(dimethylamino)propylamino]methyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25056766
4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154204693
3-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]furan-2-carboxamide
CID 161446543
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11526081) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MWZYBPOGALCMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-15-5-6-16(23(36)33-19-4-2-3-17(12-19)25(26,27)28)11-20(15)34-24-29-9-10-35(24)22-13-21(30-14-31-22)32-18-7-8-18/h2-6,9-14,18H,7-8H2,1H3,(H,29,34)(H,33,36)(H,30,31,32).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 493.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11526081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).