3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

C24H29FN6O3S — CID 23579513

About 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (PubChem CID 23579513) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
• PubChem CID: 23579513
• Molecular Formula: C24H29FN6O3S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.20
• IUPAC Name: 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
• SMILES: CCNS(=O)(=O)CCCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
• InChI: InChI=1S/C24H29FN6O3S/c1-2-27-35(33,34)15-7-14-31-22(17-8-6-9-18(25)16-17)30-20-21(26)28-19(29-23(20)31)10-13-24(32)11-4-3-5-12-24/h6,8-9,16,27,32H,2-5,7,11-12,14-15H2,1H3,(H2,26,28,29)
• InChIKey: KITCRATZXSIIHV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?

The IUPAC name of 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (CID 23579513) is 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.

What is the SMILES notation for 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?

The canonical SMILES for 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is CCNS(=O)(=O)CCCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.

What is the InChIKey of 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?

The InChIKey is KITCRATZXSIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-2-27-35(33,34)15-7-14-31-22(17-8-6-9-18(25)16-17)30-20-21(26)28-19(29-23(20)31)10-13-24(32)11-4-3-5-12-24/h6,8-9,16,27,32H,2-5,7,11-12,14-15H2,1H3,(H2,26,28,29).

What are the key properties of 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?

3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide has a molecular weight of 500.60 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is sourced from PubChem (CID 23579513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).