3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

C23H27FN6OS — CID 167039682

About 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 167039682) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• PubChem CID: 167039682
• Molecular Formula: C23H27FN6OS
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.20
• IUPAC Name: 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• SMILES: CCC1=CC2C=C(C=C1Sc1nc3c(N)ncnc3n1CCC(=O)NC1CC1)C(F)CC2
• InChI: InChI=1S/C23H27FN6OS/c1-2-14-9-13-3-6-17(24)15(10-13)11-18(14)32-23-29-20-21(25)26-12-27-22(20)30(23)8-7-19(31)28-16-4-5-16/h9-13,16-17H,2-8H2,1H3,(H,28,31)(H2,25,26,27)
• InChIKey: HNHIMGBTKBHMLN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The IUPAC name of 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (CID 167039682) is 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The canonical SMILES for 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is CCC1=CC2C=C(C=C1Sc1nc3c(N)ncnc3n1CCC(=O)NC1CC1)C(F)CC2.

What is the InChIKey of 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The InChIKey is HNHIMGBTKBHMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-2-14-9-13-3-6-17(24)15(10-13)11-18(14)32-23-29-20-21(25)26-12-27-22(20)30(23)8-7-19(31)28-16-4-5-16/h9-13,16-17H,2-8H2,1H3,(H,28,31)(H2,25,26,27).

What are the key properties of 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 454.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(4-ethyl-9-fluoro-3-bicyclo[4.3.1]deca-1(10),2,4-trienyl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 167039682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).