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

C29H29F3N4O4 — CID 76684025

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

4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76684025) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• PubChem CID: 76684025
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• SMILES: COc1cc(OC(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21
• InChI: InChI=1S/C29H29F3N4O4/c1-16-6-4-9-19(12-16)23-14-22-25(26(35-27(34-22)28(37)38)33-17(2)18-7-5-8-18)36(23)15-20-10-11-21(13-24(20)39-3)40-29(30,31)32/h4,6,9-14,17-18H,5,7-8,15H2,1-3H3,(H,37,38)(H,33,34,35)/t17-/m1/s1
• InChIKey: YQPIKNVBYYFAJY-QGZVFWFLSA-N
• XLogP: 6.66
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76684025) is 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

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

The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is COc1cc(OC(F)(F)F)ccc1Cn1c(-c2cccc(C)c2)cc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c21.

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

The InChIKey is YQPIKNVBYYFAJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-16-6-4-9-19(12-16)23-14-22-25(26(35-27(34-22)28(37)38)33-17(2)18-7-5-8-18)36(23)15-20-10-11-21(13-24(20)39-3)40-29(30,31)32/h4,6,9-14,17-18H,5,7-8,15H2,1-3H3,(H,37,38)(H,33,34,35)/t17-/m1/s1.

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

4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclobutylethyl]amino]-5-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).