4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C65H54F3N9O6 — CID 159143442

About 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 159143442) has the molecular formula C65H54F3N9O6 and a molecular weight of 1114.20 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
• PubChem CID: 159143442
• Molecular Formula: C65H54F3N9O6
• Molecular Weight: 1114.20 g/mol
• Exact Mass: 1113.41
• IUPAC Name: 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
• SMILES: C.Cc1cc(C(=O)O)ccc1-n1c(C)cc2c(C)nc(-c3ccccc3)nc21.Cc1cc2c(C(F)(F)F)nc(-c3ccccc3)nc2n1-c1ccc(C(=O)O)cc1.Cc1nc(-c2ccccc2)nc2c1cc(C)n2-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C22H19N3O2.C21H14F3N3O2.C21H17N3O2.CH4/c1-13-11-17(22(26)27)9-10-19(13)25-14(2)12-18-15(3)23-20(24-21(18)25)16-7-5-4-6-8-16;1-12-11-16-17(21(22,23)24)25-18(13-5-3-2-4-6-13)26-19(16)27(12)15-9-7-14(8-10-15)20(28)29;1-13-12-18-14(2)22-19(15-6-4-3-5-7-15)23-20(18)24(13)17-10-8-16(9-11-17)21(25)26;/h4-12H,1-3H3,(H,26,27);2-11H,1H3,(H,28,29);3-12H,1-2H3,(H,25,26);1H4
• InChIKey: KIJODUJXCGARDF-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 204.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.20
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The IUPAC name of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 159143442) is 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

What is the SMILES notation for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The canonical SMILES for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is C.Cc1cc(C(=O)O)ccc1-n1c(C)cc2c(C)nc(-c3ccccc3)nc21.Cc1cc2c(C(F)(F)F)nc(-c3ccccc3)nc2n1-c1ccc(C(=O)O)cc1.Cc1nc(-c2ccccc2)nc2c1cc(C)n2-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

The InChIKey is KIJODUJXCGARDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C21H14F3N3O2.C21H17N3O2.CH4/c1-13-11-17(22(26)27)9-10-19(13)25-14(2)12-18-15(3)23-20(24-21(18)25)16-7-5-4-6-8-16;1-12-11-16-17(21(22,23)24)25-18(13-5-3-2-4-6-13)26-19(16)27(12)15-9-7-14(8-10-15)20(28)29;1-13-12-18-14(2)22-19(15-6-4-3-5-7-15)23-20(18)24(13)17-10-8-16(9-11-17)21(25)26;/h4-12H,1-3H3,(H,26,27);2-11H,1H3,(H,28,29);3-12H,1-2H3,(H,25,26);1H4.

What are the key properties of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?

4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 1114.20 g/mol, XLogP of 14.86, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid;4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbenzoic acid;methane;4-[6-methyl-2-phenyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 159143442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).