4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H61ClN9O6S- — CID 170075600

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170075600) has the molecular formula C49H61ClN9O6S- and a molecular weight of 939.60 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170075600
• Molecular Formula: C49H61ClN9O6S-
• Molecular Weight: 939.60 g/mol
• Exact Mass: 938.42
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H]1CN(C2CCC(CNc3ccc(S(=O)(=O)NC(=O)c4ccc(NCCNCC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)cc4Oc4cnc5[nH]ccc5c4)cc3N([O-])O)CC2)CCN1
• InChI: InChI=1S/C49H61ClN9O6S/c1-32-31-58(23-22-52-32)39-11-4-33(5-12-39)28-55-44-15-13-41(26-45(44)59(61)62)66(63,64)57-48(60)42-14-10-38(25-46(42)65-40-24-35-17-19-54-47(35)56-30-40)53-21-20-51-29-36-16-18-49(2,3)27-43(36)34-6-8-37(50)9-7-34/h6-10,13-15,17,19,24-26,30,32-33,39,51-53,55,61H,4-5,11-12,16,18,20-23,27-29,31H2,1-3H3,(H,54,56)(H,57,60)/q-1/t32-,33?,39?/m1/s1
• InChIKey: LEUFRSJCTUCQGA-RZHCODOFSA-N
• XLogP: 8.75
• TPSA: 199.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.60
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170075600) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H]1CN(C2CCC(CNc3ccc(S(=O)(=O)NC(=O)c4ccc(NCCNCC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)cc4Oc4cnc5[nH]ccc5c4)cc3N([O-])O)CC2)CCN1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LEUFRSJCTUCQGA-RZHCODOFSA-N. The full InChI is InChI=1S/C49H61ClN9O6S/c1-32-31-58(23-22-52-32)39-11-4-33(5-12-39)28-55-44-15-13-41(26-45(44)59(61)62)66(63,64)57-48(60)42-14-10-38(25-46(42)65-40-24-35-17-19-54-47(35)56-30-40)53-21-20-51-29-36-16-18-49(2,3)27-43(36)34-6-8-37(50)9-7-34/h6-10,13-15,17,19,24-26,30,32-33,39,51-53,55,61H,4-5,11-12,16,18,20-23,27-29,31H2,1-3H3,(H,54,56)(H,57,60)/q-1/t32-,33?,39?/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 939.60 g/mol, XLogP of 8.75, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[3-[hydroxy(oxido)amino]-4-[[4-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170075600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).