2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine

C33H28F3N7O3S — CID 164881268

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine (PubChem CID 164881268) has the molecular formula C33H28F3N7O3S and a molecular weight of 659.69 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
• PubChem CID: 164881268
• Molecular Formula: C33H28F3N7O3S
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.19
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)c(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)cn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H28F3N7O3S/c1-19-4-12-24(13-5-19)47(44,45)43-16-23(14-20-6-8-22(9-7-20)31-40-26(17-42(31)2)33(34,35)36)28-25(43)15-37-30(41-28)27-29(21-10-11-21)38-18-39-32(27)46-3/h4-9,12-13,15-18,21H,10-11,14H2,1-3H3
• InChIKey: XKCMCFRGWNCKHH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 117.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine (CID 164881268) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2c(n1)c(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)cn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine?

The InChIKey is XKCMCFRGWNCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N7O3S/c1-19-4-12-24(13-5-19)47(44,45)43-16-23(14-20-6-8-22(9-7-20)31-40-26(17-42(31)2)33(34,35)36)28-25(43)15-37-30(41-28)27-29(21-10-11-21)38-18-39-32(27)46-3/h4-9,12-13,15-18,21H,10-11,14H2,1-3H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine has a molecular weight of 659.69 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-methylphenyl)sulfonyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 164881268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).