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

C30H31FN6O2S — CID 46225599

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

N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225599) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• PubChem CID: 46225599
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-17-21-25(18-26(27)38-2)32-19-33-29(21)34-23-9-8-20(16-22(23)31)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34)
• InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
• XLogP: 5.81
• 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	558.68
LogP ≤ 5	5.81
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-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225599) is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-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-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is IPIWNOAWKGRYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-36-11-13-37(14-12-36)10-5-15-39-27-17-21-25(18-26(27)38-2)32-19-33-29(21)34-23-9-8-20(16-22(23)31)30-35-24-6-3-4-7-28(24)40-30/h3-4,6-9,16-19H,5,10-15H2,1-2H3,(H,32,33,34).

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

N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 558.68 g/mol, XLogP of 5.81, 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-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).