8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C22H26N6S — CID 51347044

About 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 51347044) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

• Compound Name: 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• PubChem CID: 51347044
• Molecular Formula: C22H26N6S
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.19
• IUPAC Name: 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• SMILES: C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)CCC2
• InChI: InChI=1S/C22H26N6S/c1-4-15-11-16-7-5-8-17(16)12-18(15)29-22-27-19-20(23)25-13-26-21(19)28(22)10-6-9-24-14(2)3/h1,11-14,24H,5-10H2,2-3H3,(H2,23,25,26)
• InChIKey: PBADZXDQQDMYCL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The IUPAC name of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 51347044) is 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

What is the SMILES notation for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The canonical SMILES for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)C)CCC2.

What is the InChIKey of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The InChIKey is PBADZXDQQDMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-4-15-11-16-7-5-8-17(16)12-18(15)29-22-27-19-20(23)25-13-26-21(19)28(22)10-6-9-24-14(2)3/h1,11-14,24H,5-10H2,2-3H3,(H2,23,25,26).

What are the key properties of 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 406.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 51347044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).