N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine

C31H39N5O2 — CID 10229490

About N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine

N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine (PubChem CID 10229490) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine
• PubChem CID: 10229490
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine
• SMILES: CCN1CCN(CCCCCNc2nc(-c3ccc4ccccc4c3)nc3cc(OC)c(OC)cc23)CC1
• InChI: InChI=1S/C31H39N5O2/c1-4-35-16-18-36(19-17-35)15-9-5-8-14-32-31-26-21-28(37-2)29(38-3)22-27(26)33-30(34-31)25-13-12-23-10-6-7-11-24(23)20-25/h6-7,10-13,20-22H,4-5,8-9,14-19H2,1-3H3,(H,32,33,34)
• InChIKey: GNQHXZOTCPEVJP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
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 N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine?

The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine (CID 10229490) is N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine.

What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine?

The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine is CCN1CCN(CCCCCNc2nc(-c3ccc4ccccc4c3)nc3cc(OC)c(OC)cc23)CC1.

What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine?

The InChIKey is GNQHXZOTCPEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-4-35-16-18-36(19-17-35)15-9-5-8-14-32-31-26-21-28(37-2)29(38-3)22-27(26)33-30(34-31)25-13-12-23-10-6-7-11-24(23)20-25/h6-7,10-13,20-22H,4-5,8-9,14-19H2,1-3H3,(H,32,33,34).

What are the key properties of N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine?

N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine has a molecular weight of 513.69 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine is sourced from PubChem (CID 10229490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).