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

C32H35ClN8O3S — CID 51348072

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

1-[(2-chlorophenyl)methyl]-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea (PubChem CID 51348072) has the molecular formula C32H35ClN8O3S and a molecular weight of 647.21 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 51348072
• Molecular Formula: C32H35ClN8O3S
• Molecular Weight: 647.21 g/mol
• Exact Mass: 646.22
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-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)NCc5ccccc5Cl)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H35ClN8O3S/c1-40-11-13-41(14-12-40)10-5-15-44-28-18-26-23(17-27(28)43-2)30(36-20-35-26)37-22-8-9-25-29(16-22)45-32(38-25)39-31(42)34-19-21-6-3-4-7-24(21)33/h3-4,6-9,16-18,20H,5,10-15,19H2,1-2H3,(H,35,36,37)(H2,34,38,39,42)
• InChIKey: RYRTVUAPEGFDEV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.21
LogP ≤ 5	5.98
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-chlorophenyl)methyl]-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-chlorophenyl)methyl]-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea (CID 51348072) is 1-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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)NCc5ccccc5Cl)sc4c3)ncnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is RYRTVUAPEGFDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O3S/c1-40-11-13-41(14-12-40)10-5-15-44-28-18-26-23(17-27(28)43-2)30(36-20-35-26)37-22-8-9-25-29(16-22)45-32(38-25)39-31(42)34-19-21-6-3-4-7-24(21)33/h3-4,6-9,16-18,20H,5,10-15,19H2,1-2H3,(H,35,36,37)(H2,34,38,39,42).

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

1-[(2-chlorophenyl)methyl]-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 647.21 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-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 51348072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).