N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

C37H38Cl2FN7O10S-2 — CID 160520379

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (PubChem CID 160520379) has the molecular formula C37H38Cl2FN7O10S-2 and a molecular weight of 862.72 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate).

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
• PubChem CID: 160520379
• Molecular Formula: C37H38Cl2FN7O10S-2
• Molecular Weight: 862.72 g/mol
• Exact Mass: 861.18
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
• InChI: InChI=1S/C29H32Cl2FN7O2S.2C4H4O4/c1-37-11-13-38(14-12-37)19-6-8-20(9-7-19)39-16-21(26-28(33)34-17-35-29(26)39)18-5-10-25(24(32)15-18)36-42(40,41)27-22(30)3-2-4-23(27)31;2*5-3(6)1-2-4(7)8/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,33,34,35);2*1-2H,(H,5,6)(H,7,8)/p-2/b;2*2-1-
• InChIKey: SBWCZQHTOMWERU-SPIKMXEPSA-L
• XLogP: 2.41
• TPSA: 264.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.72
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate) (CID 160520379) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate).

What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.

What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?

The InChIKey is SBWCZQHTOMWERU-SPIKMXEPSA-L. The full InChI is InChI=1S/C29H32Cl2FN7O2S.2C4H4O4/c1-37-11-13-38(14-12-37)19-6-8-20(9-7-19)39-16-21(26-28(33)34-17-35-29(26)39)18-5-10-25(24(32)15-18)36-42(40,41)27-22(30)3-2-4-23(27)31;2*5-3(6)1-2-4(7)8/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,33,34,35);2*1-2H,(H,5,6)(H,7,8)/p-2/b;2*2-1-.

What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate)?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate) has a molecular weight of 862.72 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;bis((Z)-4-hydroxy-4-oxobut-2-enoate) is sourced from PubChem (CID 160520379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).