6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C33H31F3N6O2 — CID 90317990

About 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317990) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 90317990
• Molecular Formula: C33H31F3N6O2
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.25
• IUPAC Name: 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](c4ccccc4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C33H31F3N6O2/c1-19(2)23-15-16-37-25(17-23)31-41-29-27(42(31)18-20-11-13-24(14-12-20)33(34,35)36)28(39-30(40-29)32(43)44)38-26(22-9-6-10-22)21-7-4-3-5-8-21/h3-5,7-8,11-17,19,22,26H,6,9-10,18H2,1-2H3,(H,43,44)(H,38,39,40)/t26-/m1/s1
• InChIKey: FINLGEULGOVMAL-AREMUKBSSA-N
• XLogP: 7.73
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317990) is 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](c4ccccc4)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is FINLGEULGOVMAL-AREMUKBSSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-19(2)23-15-16-37-25(17-23)31-41-29-27(42(31)18-20-11-13-24(14-12-20)33(34,35)36)28(39-30(40-29)32(43)44)38-26(22-9-6-10-22)21-7-4-3-5-8-21/h3-5,7-8,11-17,19,22,26H,6,9-10,18H2,1-2H3,(H,43,44)(H,38,39,40)/t26-/m1/s1.

What are the key properties of 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 600.65 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-cyclobutyl(phenyl)methyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).