2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine

C37H53N11 — CID 155298087

About 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine (PubChem CID 155298087) has the molecular formula C37H53N11 and a molecular weight of 651.91 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine
• PubChem CID: 155298087
• Molecular Formula: C37H53N11
• Molecular Weight: 651.91 g/mol
• Exact Mass: 651.45
• IUPAC Name: 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine
• SMILES: CN(CCc1c[nH]c2ccccc12)CCN(C)c1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12
• InChI: InChI=1S/C37H53N11/c1-46(23-18-29-26-40-34-16-8-6-14-32(29)34)24-25-47(2)36-33-15-7-9-17-35(33)42-37(43-36)41-27-31-28-48(45-44-31)22-11-20-38-19-10-21-39-30-12-4-3-5-13-30/h6-9,14-17,26,28,30,38-40H,3-5,10-13,18-25,27H2,1-2H3,(H,41,42,43)
• InChIKey: SLTINTFYHZTWHI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 114.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.91
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine (CID 155298087) is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine is CN(CCc1c[nH]c2ccccc12)CCN(C)c1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12.

What is the InChIKey of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine?

The InChIKey is SLTINTFYHZTWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N11/c1-46(23-18-29-26-40-34-16-8-6-14-32(29)34)24-25-47(2)36-33-15-7-9-17-35(33)42-37(43-36)41-27-31-28-48(45-44-31)22-11-20-38-19-10-21-39-30-12-4-3-5-13-30/h6-9,14-17,26,28,30,38-40H,3-5,10-13,18-25,27H2,1-2H3,(H,41,42,43).

What are the key properties of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine?

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine has a molecular weight of 651.91 g/mol, XLogP of 5.22, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[2-[2-(1H-indol-3-yl)ethyl-methylamino]ethyl]-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 155298087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).