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

C29H30F3N5O2 — CID 76684312

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

4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76684312) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-propan-2-yl-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-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• PubChem CID: 76684312
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
• SMILES: CC(C)c1ccnc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H30F3N5O2/c1-16(2)20-11-12-33-22(13-20)24-14-23-25(37(24)15-18-7-9-21(10-8-18)29(30,31)32)26(36-27(35-23)28(38)39)34-17(3)19-5-4-6-19/h7-14,16-17,19H,4-6,15H2,1-3H3,(H,38,39)(H,34,35,36)/t17-/m1/s1
• InChIKey: WGNSFENCDDRRRJ-QGZVFWFLSA-N
• XLogP: 6.98
• TPSA: 92.93 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	537.59
LogP ≤ 5	6.98
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-propan-2-yl-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-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76684312) is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is CC(C)c1ccnc(-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-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?

The InChIKey is WGNSFENCDDRRRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-16(2)20-11-12-33-22(13-20)24-14-23-25(37(24)15-18-7-9-21(10-8-18)29(30,31)32)26(36-27(35-23)28(38)39)34-17(3)19-5-4-6-19/h7-14,16-17,19H,4-6,15H2,1-3H3,(H,38,39)(H,34,35,36)/t17-/m1/s1.

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

4-[[(1R)-1-cyclobutylethyl]amino]-6-(4-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 537.59 g/mol, XLogP of 6.98, 8 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-propan-2-yl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76684312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).