6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C27H34F2N6O2 — CID 90317462

About 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90317462) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
• PubChem CID: 90317462
• Molecular Formula: C27H34F2N6O2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
• SMILES: CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2CC2CCC(F)(F)CC2)c1
• InChI: InChI=1S/C27H34F2N6O2/c1-15(2)19-9-12-30-20(13-19)25-34-23-21(35(25)14-17-7-10-27(28,29)11-8-17)22(32-24(33-23)26(36)37)31-16(3)18-5-4-6-18/h9,12-13,15-18H,4-8,10-11,14H2,1-3H3,(H,36,37)(H,31,32,33)
• InChIKey: AZTWWGMBWAPTPW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90317462) is 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The canonical SMILES for 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2CC2CCC(F)(F)CC2)c1.

What is the InChIKey of 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The InChIKey is AZTWWGMBWAPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-15(2)19-9-12-30-20(13-19)25-34-23-21(35(25)14-17-7-10-27(28,29)11-8-17)22(32-24(33-23)26(36)37)31-16(3)18-5-4-6-18/h9,12-13,15-18H,4-8,10-11,14H2,1-3H3,(H,36,37)(H,31,32,33).

What are the key properties of 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90317462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).