6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C34H40N6O — CID 59489849

About 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59489849) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 59489849
• Molecular Formula: C34H40N6O
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.33
• IUPAC Name: 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: COc1ccccc1CNc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1
• InChI: InChI=1S/C34H40N6O/c1-39-18-20-40(21-19-39)17-7-16-35-34-37-24-27-22-31(29-9-4-5-10-30(29)33(27)38-34)25-12-14-28(15-13-25)36-23-26-8-3-6-11-32(26)41-2/h3-6,8-15,24,31,36H,7,16-23H2,1-2H3,(H,35,37,38)
• InChIKey: MYFBCRGVRRKKBW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59489849) is 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccccc1CNc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1.

What is the InChIKey of 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is MYFBCRGVRRKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O/c1-39-18-20-40(21-19-39)17-7-16-35-34-37-24-27-22-31(29-9-4-5-10-30(29)33(27)38-34)25-12-14-28(15-13-25)36-23-26-8-3-6-11-32(26)41-2/h3-6,8-15,24,31,36H,7,16-23H2,1-2H3,(H,35,37,38).

What are the key properties of 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 548.74 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).