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

C21H36N10S — CID 176597339

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

6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 176597339) has the molecular formula C21H36N10S and a molecular weight of 460.66 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
• PubChem CID: 176597339
• Molecular Formula: C21H36N10S
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.28
• IUPAC Name: 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
• SMILES: CSCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCN(C)CC3)n2)nn1
• InChI: InChI=1S/C21H36N10S/c1-29-9-11-30(12-10-29)20-14-19(24-17-4-6-22-7-5-17)25-21(26-20)23-15-18-16-31(28-27-18)8-3-13-32-2/h14,16-17,22H,3-13,15H2,1-2H3,(H2,23,24,25,26)
• InChIKey: ZOQHJTLVHNAURG-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 99.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
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 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine?

The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 176597339) is 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

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

The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine is CSCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCN(C)CC3)n2)nn1.

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

The InChIKey is ZOQHJTLVHNAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N10S/c1-29-9-11-30(12-10-29)20-14-19(24-17-4-6-22-7-5-17)25-21(26-20)23-15-18-16-31(28-27-18)8-3-13-32-2/h14,16-17,22H,3-13,15H2,1-2H3,(H2,23,24,25,26).

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

6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 460.66 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 176597339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).