4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H20F3N7O — CID 146622198

IUPAC4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C
InChIInChI=1S/C26H20F3N7O/c1-15-6-7-17(25(37)32-19-5-3-4-18(13-19)26(27,28)29)12-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyZEUAJJIQMAGAJW-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.75
Rot. Bonds5

About 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146622198) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146622198
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C
InChIInChI=1S/C26H20F3N7O/c1-15-6-7-17(25(37)32-19-5-3-4-18(13-19)26(27,28)29)12-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyZEUAJJIQMAGAJW-UHFFFAOYSA-N
XLogP5.75
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555949
3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621857
4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11385486
4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622218
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46181493
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24783650
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 130182536
2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157053328

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146622198) is 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.
What is the InChIKey of 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZEUAJJIQMAGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-15-6-7-17(25(37)32-19-5-3-4-18(13-19)26(27,28)29)12-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16/h3-14H,1-2H3,(H,32,37)(H,33,34,35).
What are the key properties of 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146622198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).