5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

C56H64ClN7O4S2 — CID 130438804

About 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (PubChem CID 130438804) has the molecular formula C56H64ClN7O4S2 and a molecular weight of 998.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• PubChem CID: 130438804
• Molecular Formula: C56H64ClN7O4S2
• Molecular Weight: 998.76 g/mol
• Exact Mass: 997.41
• IUPAC Name: 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(C(=O)NCCCN5CCN(C)CC5)c(C)n(C)c4-c4ccc(Cl)cc4)c3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C56H64ClN7O4S2/c1-41-38-51(24-25-52(41)59-49(26-29-64-34-36-68-37-35-64)40-69-50-12-6-5-7-13-50)70(66,67)60-48-22-16-43(17-23-48)14-15-44-10-8-11-46(39-44)54-53(42(2)62(4)55(54)45-18-20-47(57)21-19-45)56(65)58-27-9-28-63-32-30-61(3)31-33-63/h5-8,10-13,16-25,38-39,49,59-60H,9,26-37,40H2,1-4H3,(H,58,65)/t49-/m1/s1
• InChIKey: QMCQJXFBASERFY-ANFMRNGASA-N
• XLogP: 9.49
• TPSA: 111.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.76
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (CID 130438804) is 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is Cc1cc(S(=O)(=O)Nc2ccc(C#Cc3cccc(-c4c(C(=O)NCCCN5CCN(C)CC5)c(C)n(C)c4-c4ccc(Cl)cc4)c3)cc2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.

What is the InChIKey of 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The InChIKey is QMCQJXFBASERFY-ANFMRNGASA-N. The full InChI is InChI=1S/C56H64ClN7O4S2/c1-41-38-51(24-25-52(41)59-49(26-29-64-34-36-68-37-35-64)40-69-50-12-6-5-7-13-50)70(66,67)60-48-22-16-43(17-23-48)14-15-44-10-8-11-46(39-44)54-53(42(2)62(4)55(54)45-18-20-47(57)21-19-45)56(65)58-27-9-28-63-32-30-61(3)31-33-63/h5-8,10-13,16-25,38-39,49,59-60H,9,26-37,40H2,1-4H3,(H,58,65)/t49-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide has a molecular weight of 998.76 g/mol, XLogP of 9.49, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[2-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 130438804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).