N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C31H34N6O2S — CID 46225658

About N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225658) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• PubChem CID: 46225658
• Molecular Formula: C31H34N6O2S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C31H34N6O2S/c1-21-17-22(31-35-25-7-4-5-8-29(25)40-31)9-10-24(21)34-30-23-18-28(27(38-3)19-26(23)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
• InChIKey: DXQXEQLCDPJFHI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225658) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The InChIKey is DXQXEQLCDPJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-21-17-22(31-35-25-7-4-5-8-29(25)40-31)9-10-24(21)34-30-23-18-28(27(38-3)19-26(23)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 554.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).