N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide

C62H59Cl2N13O4S — CID 91506544

About N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide

N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide (PubChem CID 91506544) has the molecular formula C62H59Cl2N13O4S and a molecular weight of 1153.21 g/mol. Its IUPAC name is N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
• PubChem CID: 91506544
• Molecular Formula: C62H59Cl2N13O4S
• Molecular Weight: 1153.21 g/mol
• Exact Mass: 1151.39
• IUPAC Name: N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
• SMILES: Cc1cc(Cl)cc(C)c1S(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCC(=O)Nc5ccc(-c6ccnc(Nc7ccc(N8CCN(Cc9cc%10ccccc%10nc9Cl)CC8)cc7)n6)cc5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C62H59Cl2N13O4S/c1-41-37-47(63)38-42(2)59(41)82(80,81)77-35-33-76(34-36-77)53-21-17-51(18-22-53)70-62-66-28-26-56(73-62)44-9-13-49(14-10-44)68-58(79)24-23-57(78)67-48-11-7-43(8-12-48)55-25-27-65-61(72-55)69-50-15-19-52(20-16-50)75-31-29-74(30-32-75)40-46-39-45-5-3-4-6-54(45)71-60(46)64/h3-22,25-28,37-39H,23-24,29-36,40H2,1-2H3,(H,67,78)(H,68,79)(H,65,69,72)(H,66,70,73)
• InChIKey: PRATZZKCSTUZMU-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 193.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.21
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The IUPAC name of N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide (CID 91506544) is N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide.

What is the SMILES notation for N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The canonical SMILES for N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide is Cc1cc(Cl)cc(C)c1S(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCC(=O)Nc5ccc(-c6ccnc(Nc7ccc(N8CCN(Cc9cc%10ccccc%10nc9Cl)CC8)cc7)n6)cc5)cc4)n3)cc2)CC1.

What is the InChIKey of N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The InChIKey is PRATZZKCSTUZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59Cl2N13O4S/c1-41-37-47(63)38-42(2)59(41)82(80,81)77-35-33-76(34-36-77)53-21-17-51(18-22-53)70-62-66-28-26-56(73-62)44-9-13-49(14-10-44)68-58(79)24-23-57(78)67-48-11-7-43(8-12-48)55-25-27-65-61(72-55)69-50-15-19-52(20-16-50)75-31-29-74(30-32-75)40-46-39-45-5-3-4-6-54(45)71-60(46)64/h3-22,25-28,37-39H,23-24,29-36,40H2,1-2H3,(H,67,78)(H,68,79)(H,65,69,72)(H,66,70,73).

What are the key properties of N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide has a molecular weight of 1153.21 g/mol, XLogP of 11.75, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-[4-[4-(4-chloro-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide is sourced from PubChem (CID 91506544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).