8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C19H21N7OS — CID 163858138

About 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 163858138) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• PubChem CID: 163858138
• Molecular Formula: C19H21N7OS
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.15
• IUPAC Name: 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• SMILES: Cc1ccc(SCCNc2nc(N)n3nc(-c4ccco4)nc3c2CN)cc1
• InChI: InChI=1S/C19H21N7OS/c1-12-4-6-13(7-5-12)28-10-8-22-16-14(11-20)18-23-17(15-3-2-9-27-15)25-26(18)19(21)24-16/h2-7,9,22H,8,10-11,20H2,1H3,(H2,21,24)
• InChIKey: PADMNZUEENVPPZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 120.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The IUPAC name of 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 163858138) is 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

What is the SMILES notation for 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The canonical SMILES for 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is Cc1ccc(SCCNc2nc(N)n3nc(-c4ccco4)nc3c2CN)cc1.

What is the InChIKey of 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The InChIKey is PADMNZUEENVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-12-4-6-13(7-5-12)28-10-8-22-16-14(11-20)18-23-17(15-3-2-9-27-15)25-26(18)19(21)24-16/h2-7,9,22H,8,10-11,20H2,1H3,(H2,21,24).

What are the key properties of 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 395.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(aminomethyl)-2-(furan-2-yl)-7-N-[2-(4-methylphenyl)sulfanylethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 163858138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).