2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C28H22F3N5O — CID 157053328

IUPAC2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2ccn(C)c12
InChIInChI=1S/C28H22F3N5O/c1-17-6-7-18(15-24(37)20-4-3-5-21(16-20)28(29,30)31)14-23(17)34-27-25-22(10-13-36(25)2)33-26(35-27)19-8-11-32-12-9-19/h3-14,16H,15H2,1-2H3,(H,33,34,35)
InChIKeyIRSZWHPKKYFNIV-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.53
Rot. Bonds6

About 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157053328) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID157053328
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2ccn(C)c12
InChIInChI=1S/C28H22F3N5O/c1-17-6-7-18(15-24(37)20-4-3-5-21(16-20)28(29,30)31)14-23(17)34-27-25-22(10-13-36(25)2)33-26(35-27)19-8-11-32-12-9-19/h3-14,16H,15H2,1-2H3,(H,33,34,35)
InChIKeyIRSZWHPKKYFNIV-UHFFFAOYSA-N
XLogP6.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146621654
1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 161034103
1-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 164981658
4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622198
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-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 161134962
1-[3-[4-(2,6-dimethylmorpholin-4-yl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 157308617
2-(5-fluoro-2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 105373149
1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 164967669

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 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) is 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2ccn(C)c12.
What is the InChIKey of 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IRSZWHPKKYFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-17-6-7-18(15-24(37)20-4-3-5-21(16-20)28(29,30)31)14-23(17)34-27-25-22(10-13-36(25)2)33-26(35-27)19-8-11-32-12-9-19/h3-14,16H,15H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 501.51 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157053328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).