2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

C25H38N12 — CID 118965245

About 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (PubChem CID 118965245) has the molecular formula C25H38N12 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• PubChem CID: 118965245
• Molecular Formula: C25H38N12
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.33
• IUPAC Name: 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• SMILES: c1ccc2c(NC3CCNCC3)nc(NCc3cn(CCCNCCCNC4=NCCN4)nn3)nc2c1
• InChI: InChI=1S/C25H38N12/c1-2-6-22-21(5-1)23(32-19-7-12-27-13-8-19)34-25(33-22)31-17-20-18-37(36-35-20)16-4-10-26-9-3-11-28-24-29-14-15-30-24/h1-2,5-6,18-19,26-27H,3-4,7-17H2,(H2,28,29,30)(H2,31,32,33,34)
• InChIKey: WJPFDYSQNALVHH-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 141.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
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 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (CID 118965245) is 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is c1ccc2c(NC3CCNCC3)nc(NCc3cn(CCCNCCCNC4=NCCN4)nn3)nc2c1.

What is the InChIKey of 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The InChIKey is WJPFDYSQNALVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N12/c1-2-6-22-21(5-1)23(32-19-7-12-27-13-8-19)34-25(33-22)31-17-20-18-37(36-35-20)16-4-10-26-9-3-11-28-24-29-14-15-30-24/h1-2,5-6,18-19,26-27H,3-4,7-17H2,(H2,28,29,30)(H2,31,32,33,34).

What are the key properties of 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine has a molecular weight of 506.66 g/mol, XLogP of 0.92, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 118965245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).