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

C32H33F3N8O3S — CID 51348659

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

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 51348659) has the molecular formula C32H33F3N8O3S and a molecular weight of 666.73 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 51348659
• Molecular Formula: C32H33F3N8O3S
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.23
• IUPAC Name: 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc2c(Nc3ccc4nc(NC(=O)Nc5ccc(C(F)(F)F)cc5)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H33F3N8O3S/c1-42-11-13-43(14-12-42)10-3-15-46-27-18-25-23(17-26(27)45-2)29(37-19-36-25)38-22-8-9-24-28(16-22)47-31(40-24)41-30(44)39-21-6-4-20(5-7-21)32(33,34)35/h4-9,16-19H,3,10-15H2,1-2H3,(H,36,37,38)(H2,39,40,41,44)
• InChIKey: XJLMOWCPMLIBLK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	6.67
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea (CID 51348659) is 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea is COc1cc2c(Nc3ccc4nc(NC(=O)Nc5ccc(C(F)(F)F)cc5)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-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is XJLMOWCPMLIBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O3S/c1-42-11-13-43(14-12-42)10-3-15-46-27-18-25-23(17-26(27)45-2)29(37-19-36-25)38-22-8-9-24-28(16-22)47-31(40-24)41-30(44)39-21-6-4-20(5-7-21)32(33,34)35/h4-9,16-19H,3,10-15H2,1-2H3,(H,36,37,38)(H2,39,40,41,44).

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-[4-(trifluoromethyl)phenyl]urea?

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 666.73 g/mol, XLogP of 6.67, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51348659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).