2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine

C20H34N10S — CID 167455300

About 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine

2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 167455300) has the molecular formula C20H34N10S and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
• PubChem CID: 167455300
• Molecular Formula: C20H34N10S
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.27
• IUPAC Name: 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
• SMILES: CSCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCNCC3)n2)nn1
• InChI: InChI=1S/C20H34N10S/c1-31-12-2-9-30-15-17(27-28-30)14-23-20-25-18(24-16-3-5-21-6-4-16)13-19(26-20)29-10-7-22-8-11-29/h13,15-16,21-22H,2-12,14H2,1H3,(H2,23,24,25,26)
• InChIKey: ZJQCHIKSZZVNPN-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 107.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 167455300) is 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is CSCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCNCC3)n2)nn1.

What is the InChIKey of 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?

The InChIKey is ZJQCHIKSZZVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10S/c1-31-12-2-9-30-15-17(27-28-30)14-23-20-25-18(24-16-3-5-21-6-4-16)13-19(26-20)29-10-7-22-8-11-29/h13,15-16,21-22H,2-12,14H2,1H3,(H2,23,24,25,26).

What are the key properties of 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?

2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 446.63 g/mol, XLogP of 1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 167455300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).