4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid

C45H36F3N11O3 — CID 159218872

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nccc(-c2ccccn2)n1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O.C17H14N4O2/c1-17-6-7-19(11-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)26(39)35-21-12-20(28(29,30)31)13-22(14-21)38-15-18(2)34-16-38;1-11-5-6-12(16(22)23)10-15(11)21-17-19-9-7-14(20-17)13-4-2-3-8-18-13/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyKRKTUSADDHODKX-UHFFFAOYSA-N
MW835.85 g/mol
LogP9.64
Rot. Bonds10

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 159218872) has the molecular formula C45H36F3N11O3 and a molecular weight of 835.85 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID159218872
Molecular FormulaC45H36F3N11O3
Molecular Weight835.85 g/mol
Exact Mass835.30
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1nccc(-c2ccccn2)n1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O.C17H14N4O2/c1-17-6-7-19(11-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)26(39)35-21-12-20(28(29,30)31)13-22(14-21)38-15-18(2)34-16-38;1-11-5-6-12(16(22)23)10-15(11)21-17-19-9-7-14(20-17)13-4-2-3-8-18-13/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyKRKTUSADDHODKX-UHFFFAOYSA-N
XLogP9.64
TPSA185.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid with MolForge

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
Nilotinib Hydrochloride Monohydrate
CID 16757572
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331280
3-[3-(4-Methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
CID 135331282

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid (CID 159218872) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1Nc1nccc(-c2ccccn2)n1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccn5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is KRKTUSADDHODKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C17H14N4O2/c1-17-6-7-19(11-25(17)37-27-33-10-8-24(36-27)23-5-3-4-9-32-23)26(39)35-21-12-20(28(29,30)31)13-22(14-21)38-15-18(2)34-16-38;1-11-5-6-12(16(22)23)10-15(11)21-17-19-9-7-14(20-17)13-4-2-3-8-18-13/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 835.85 g/mol, XLogP of 9.64, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 159218872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).