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

C31H32F2N8O3S — CID 51347321

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

1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea (PubChem CID 51347321) has the molecular formula C31H32F2N8O3S and a molecular weight of 634.71 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 51347321
• Molecular Formula: C31H32F2N8O3S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.23
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
• SMILES: COc1cc2c(Nc3ccc4nc(NC(=O)Nc5ccc(F)cc5F)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C31H32F2N8O3S/c1-40-9-11-41(12-10-40)8-3-13-44-27-17-25-21(16-26(27)43-2)29(35-18-34-25)36-20-5-7-24-28(15-20)45-31(38-24)39-30(42)37-23-6-4-19(32)14-22(23)33/h4-7,14-18H,3,8-13H2,1-2H3,(H,34,35,36)(H2,37,38,39,42)
• InChIKey: UPZFWMZDUDCYTH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.93
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-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea (CID 51347321) is 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea is COc1cc2c(Nc3ccc4nc(NC(=O)Nc5ccc(F)cc5F)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is UPZFWMZDUDCYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O3S/c1-40-9-11-41(12-10-40)8-3-13-44-27-17-25-21(16-26(27)43-2)29(35-18-34-25)36-20-5-7-24-28(15-20)45-31(38-24)39-30(42)37-23-6-4-19(32)14-22(23)33/h4-7,14-18H,3,8-13H2,1-2H3,(H,34,35,36)(H2,37,38,39,42).

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

1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea has a molecular weight of 634.71 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 51347321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).