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

C27H26F3N5O2 — CID 76684311

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

4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76684311) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• PubChem CID: 76684311
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• SMILES: Cc1ccnc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-15-10-11-31-20(12-15)22-13-21-23(35(22)14-17-6-8-19(9-7-17)27(28,29)30)24(34-25(33-21)26(36)37)32-16(2)18-4-3-5-18/h6-13,16,18H,3-5,14H2,1-2H3,(H,36,37)(H,32,33,34)/t16-/m1/s1
• InChIKey: PFNSAJRDSJBRTM-MRXNPFEDSA-N
• XLogP: 6.17
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76684311) is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

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

The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1ccnc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is PFNSAJRDSJBRTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-15-10-11-31-20(12-15)22-13-21-23(35(22)14-17-6-8-19(9-7-17)27(28,29)30)24(34-25(33-21)26(36)37)32-16(2)18-4-3-5-18/h6-13,16,18H,3-5,14H2,1-2H3,(H,36,37)(H,32,33,34)/t16-/m1/s1.

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

4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76684311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).