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

C32H36N8O3S — CID 51347470

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

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea (PubChem CID 51347470) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea
• PubChem CID: 51347470
• Molecular Formula: C32H36N8O3S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.26
• IUPAC Name: 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea
• SMILES: COc1cc2c(Nc3ccc4nc(NC(=O)Nc5cccc(C)c5)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H36N8O3S/c1-21-6-4-7-22(16-21)36-31(41)38-32-37-25-9-8-23(17-29(25)44-32)35-30-24-18-27(42-3)28(19-26(24)33-20-34-30)43-15-5-10-40-13-11-39(2)12-14-40/h4,6-9,16-20H,5,10-15H2,1-3H3,(H,33,34,35)(H2,36,37,38,41)
• InChIKey: GMLBNCULIGHRKU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea (CID 51347470) is 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea is COc1cc2c(Nc3ccc4nc(NC(=O)Nc5cccc(C)c5)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is GMLBNCULIGHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-21-6-4-7-22(16-21)36-31(41)38-32-37-25-9-8-23(17-29(25)44-32)35-30-24-18-27(42-3)28(19-26(24)33-20-34-30)43-15-5-10-40-13-11-39(2)12-14-40/h4,6-9,16-20H,5,10-15H2,1-3H3,(H,33,34,35)(H2,36,37,38,41).

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

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 612.76 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 51347470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).