3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

C20H22N6O2S — CID 167039921

About 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide

3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (PubChem CID 167039921) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• PubChem CID: 167039921
• Molecular Formula: C20H22N6O2S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.15
• IUPAC Name: 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide
• SMILES: Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(=O)NC1CC1)OCC2
• InChI: InChI=1S/C20H22N6O2S/c1-11-8-12-5-7-28-14(12)9-15(11)29-20-25-17-18(21)22-10-23-19(17)26(20)6-4-16(27)24-13-2-3-13/h8-10,13H,2-7H2,1H3,(H,24,27)(H2,21,22,23)
• InChIKey: IJNCKQATZVPOTF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The IUPAC name of 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide (CID 167039921) is 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The canonical SMILES for 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(=O)NC1CC1)OCC2.

What is the InChIKey of 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

The InChIKey is IJNCKQATZVPOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-11-8-12-5-7-28-14(12)9-15(11)29-20-25-17-18(21)22-10-23-19(17)26(20)6-4-16(27)24-13-2-3-13/h8-10,13H,2-7H2,1H3,(H,24,27)(H2,21,22,23).

What are the key properties of 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide?

3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide has a molecular weight of 410.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 167039921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).