1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C36H28F3N9O — CID 160753056

IUPAC1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc5ccncc5n4-c4cc(Nc5ccccc5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H28F3N9O/c1-22-8-9-25(32(49)14-24-12-26(36(37,38)39)16-28(13-24)47-19-23(2)43-21-47)15-30(22)46-35-45-29-10-11-40-18-31(29)48(35)34-17-33(41-20-42-34)44-27-6-4-3-5-7-27/h3-13,15-21H,14H2,1-2H3,(H,45,46)(H,41,42,44)
InChIKeyRXBPAQJWLXKBBR-UHFFFAOYSA-N
MW659.68 g/mol
LogP7.94
Rot. Bonds9

About 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 160753056) has the molecular formula C36H28F3N9O and a molecular weight of 659.68 g/mol. Its IUPAC name is 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID160753056
Molecular FormulaC36H28F3N9O
Molecular Weight659.68 g/mol
Exact Mass659.24
IUPAC Name1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc5ccncc5n4-c4cc(Nc5ccccc5)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C36H28F3N9O/c1-22-8-9-25(32(49)14-24-12-26(36(37,38)39)16-28(13-24)47-19-23(2)43-21-47)15-30(22)46-35-45-29-10-11-40-18-31(29)48(35)34-17-33(41-20-42-34)44-27-6-4-3-5-7-27/h3-13,15-21H,14H2,1-2H3,(H,45,46)(H,41,42,44)
InChIKeyRXBPAQJWLXKBBR-UHFFFAOYSA-N
XLogP7.94
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 160753056) is 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc5ccncc5n4-c4cc(Nc5ccccc5)ncn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RXBPAQJWLXKBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N9O/c1-22-8-9-25(32(49)14-24-12-26(36(37,38)39)16-28(13-24)47-19-23(2)43-21-47)15-30(22)46-35-45-29-10-11-40-18-31(29)48(35)34-17-33(41-20-42-34)44-27-6-4-3-5-7-27/h3-13,15-21H,14H2,1-2H3,(H,45,46)(H,41,42,44).
What are the key properties of 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 659.68 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(6-anilinopyrimidin-4-yl)imidazo[4,5-c]pyridin-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160753056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).