4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide

C30H23F3N8O — CID 146621425

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide (PubChem CID 146621425) has the molecular formula C30H23F3N8O and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide
• PubChem CID: 146621425
• Molecular Formula: C30H23F3N8O
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.19
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)c5[nH]ccc5n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H23F3N8O/c1-17-5-6-19(28(42)37-22-11-21(30(31,32)33)12-23(13-22)41-15-18(2)36-16-41)10-25(17)39-29-38-24-7-9-35-27(24)26(40-29)20-4-3-8-34-14-20/h3-16,35H,1-2H3,(H,37,42)(H,38,39,40)
• InChIKey: HFNPFNLSJMMPLK-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide (CID 146621425) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)c5[nH]ccc5n4)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-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?

The InChIKey is HFNPFNLSJMMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O/c1-17-5-6-19(28(42)37-22-11-21(30(31,32)33)12-23(13-22)41-15-18(2)36-16-41)10-25(17)39-29-38-24-7-9-35-27(24)26(40-29)20-4-3-8-34-14-20/h3-16,35H,1-2H3,(H,37,42)(H,38,39,40).

What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide?

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide has a molecular weight of 568.56 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 146621425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).