1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea

C47H52N10O5S — CID 67118683

About 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea

1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea (PubChem CID 67118683) has the molecular formula C47H52N10O5S and a molecular weight of 869.07 g/mol. Its IUPAC name is 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea
• PubChem CID: 67118683
• Molecular Formula: C47H52N10O5S
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.38
• IUPAC Name: 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea
• SMILES: CN1CCN(CC(c2ccccc2)N(C)C(=O)N(C)c2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccccc6)CC5)ccc34)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H52N10O5S/c1-51-22-24-55(25-23-51)33-45(36-14-8-5-9-15-36)53(3)47(58)52(2)43-21-19-39(31-44(43)57(59)60)63(61,62)50-46-41-20-18-38(30-42(41)48-34-49-46)56-28-26-54(27-29-56)32-37-16-10-11-17-40(37)35-12-6-4-7-13-35/h4-21,30-31,34,45H,22-29,32-33H2,1-3H3,(H,48,49,50)
• InChIKey: FISGVCCDLODDKN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 151.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea?

The IUPAC name of 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea (CID 67118683) is 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea.

What is the SMILES notation for 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea?

The canonical SMILES for 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea is CN1CCN(CC(c2ccccc2)N(C)C(=O)N(C)c2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccccc6)CC5)ccc34)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea?

The InChIKey is FISGVCCDLODDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N10O5S/c1-51-22-24-55(25-23-51)33-45(36-14-8-5-9-15-36)53(3)47(58)52(2)43-21-19-39(31-44(43)57(59)60)63(61,62)50-46-41-20-18-38(30-42(41)48-34-49-46)56-28-26-54(27-29-56)32-37-16-10-11-17-40(37)35-12-6-4-7-13-35/h4-21,30-31,34,45H,22-29,32-33H2,1-3H3,(H,48,49,50).

What are the key properties of 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea?

1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea has a molecular weight of 869.07 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[2-nitro-4-[[7-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 67118683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).