N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C31H44N12 — CID 134166593

About N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 134166593) has the molecular formula C31H44N12 and a molecular weight of 584.78 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• PubChem CID: 134166593
• Molecular Formula: C31H44N12
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.38
• IUPAC Name: N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
• SMILES: c1ccc2c(N3CCN(c4cncnc4)CC3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1
• InChI: InChI=1S/C31H44N12/c1-2-8-25(9-3-1)35-14-6-12-32-13-7-15-43-23-26(39-40-43)20-36-31-37-29-11-5-4-10-28(29)30(38-31)42-18-16-41(17-19-42)27-21-33-24-34-22-27/h4-5,10-11,21-25,32,35H,1-3,6-9,12-20H2,(H,36,37,38)
• InChIKey: CTBIIXXQNFJESN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The IUPAC name of N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 134166593) is N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The canonical SMILES for N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is c1ccc2c(N3CCN(c4cncnc4)CC3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1.

What is the InChIKey of N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

The InChIKey is CTBIIXXQNFJESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N12/c1-2-8-25(9-3-1)35-14-6-12-32-13-7-15-43-23-26(39-40-43)20-36-31-37-29-11-5-4-10-28(29)30(38-31)42-18-16-41(17-19-42)27-21-33-24-34-22-27/h4-5,10-11,21-25,32,35H,1-3,6-9,12-20H2,(H,36,37,38).

What are the key properties of N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?

N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 584.78 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-cyclohexyl-N-[3-[4-[[[4-(4-pyrimidin-5-ylpiperazin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 134166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).