4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C28H26F4N4O2 — CID 76684310

About 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76684310) has the molecular formula C28H26F4N4O2 and a molecular weight of 526.53 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• PubChem CID: 76684310
• Molecular Formula: C28H26F4N4O2
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.20
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• SMILES: Cc1ccc(F)c(-c2cn(Cc3ccc(C(F)(F)F)cc3)c3c(N[C@H](C)C4CCC4)nc(C(=O)O)nc23)c1
• InChI: InChI=1S/C28H26F4N4O2/c1-15-6-11-22(29)20(12-15)21-14-36(13-17-7-9-19(10-8-17)28(30,31)32)24-23(21)34-26(27(37)38)35-25(24)33-16(2)18-4-3-5-18/h6-12,14,16,18H,3-5,13H2,1-2H3,(H,37,38)(H,33,34,35)/t16-/m1/s1
• InChIKey: WBSCQEVSUDGIRA-MRXNPFEDSA-N
• XLogP: 6.91
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76684310) is 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1ccc(F)c(-c2cn(Cc3ccc(C(F)(F)F)cc3)c3c(N[C@H](C)C4CCC4)nc(C(=O)O)nc23)c1.

What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The InChIKey is WBSCQEVSUDGIRA-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26F4N4O2/c1-15-6-11-22(29)20(12-15)21-14-36(13-17-7-9-19(10-8-17)28(30,31)32)24-23(21)34-26(27(37)38)35-25(24)33-16(2)18-4-3-5-18/h6-12,14,16,18H,3-5,13H2,1-2H3,(H,37,38)(H,33,34,35)/t16-/m1/s1.

What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 526.53 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclobutylethyl]amino]-7-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).