6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C29H35FN6O2 — CID 134467858

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 134467858) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
• PubChem CID: 134467858
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
• SMILES: CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C#CF)CC2)c1
• InChI: InChI=1S/C29H35FN6O2/c1-17(2)22-12-14-31-23(15-22)28-35-26-24(36(28)16-20-9-7-19(8-10-20)11-13-30)25(33-27(34-26)29(37)38)32-18(3)21-5-4-6-21/h12,14-15,17-21H,4-10,16H2,1-3H3,(H,37,38)(H,32,33,34)/t18-,19?,20?/m1/s1
• InChIKey: JMNHVRMHYURVLI-XEVCZEQESA-N
• XLogP: 6.05
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 134467858) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C#CF)CC2)c1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

The InChIKey is JMNHVRMHYURVLI-XEVCZEQESA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-17(2)22-12-14-31-23(15-22)28-35-26-24(36(28)16-20-9-7-19(8-10-20)11-13-30)25(33-27(34-26)29(37)38)32-18(3)21-5-4-6-21/h12,14-15,17-21H,4-10,16H2,1-3H3,(H,37,38)(H,32,33,34)/t18-,19?,20?/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 518.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 134467858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).