4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C29H27F3N4O3 — CID 144652627

About 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 144652627) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• PubChem CID: 144652627
• Molecular Formula: C29H27F3N4O3
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.20
• IUPAC Name: 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• SMILES: Cc1cccc(-c2cc3nc(C(=O)O)nc(NC4(C5CCC5)CC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H27F3N4O3/c1-17-4-2-5-19(14-17)23-15-22-24(36(23)16-18-8-10-21(11-9-18)39-29(30,31)32)25(34-26(33-22)27(37)38)35-28(12-13-28)20-6-3-7-20/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16H2,1H3,(H,37,38)(H,33,34,35)
• InChIKey: IKPHIKSMMORBHV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 144652627) is 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1cccc(-c2cc3nc(C(=O)O)nc(NC4(C5CCC5)CC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The InChIKey is IKPHIKSMMORBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-17-4-2-5-19(14-17)23-15-22-24(36(23)16-18-8-10-21(11-9-18)39-29(30,31)32)25(34-26(33-22)27(37)38)35-28(12-13-28)20-6-3-7-20/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16H2,1H3,(H,37,38)(H,33,34,35).

What are the key properties of 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 536.55 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-cyclobutylcyclopropyl)amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 144652627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).