N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide

C29H31Cl3FN7O2S — CID 10235143

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide (PubChem CID 10235143) has the molecular formula C29H31Cl3FN7O2S and a molecular weight of 667.04 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]-2,3,4-trichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide
• PubChem CID: 10235143
• Molecular Formula: C29H31Cl3FN7O2S
• Molecular Weight: 667.04 g/mol
• Exact Mass: 665.13
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H31Cl3FN7O2S/c1-38-10-12-39(13-11-38)18-3-5-19(6-4-18)40-15-20(25-28(34)35-16-36-29(25)40)17-2-8-23(22(33)14-17)37-43(41,42)24-9-7-21(30)26(31)27(24)32/h2,7-9,14-16,18-19,37H,3-6,10-13H2,1H3,(H2,34,35,36)
• InChIKey: CAMLIYQHJMZLDU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.04
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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]-2,3,4-trichlorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide (CID 10235143) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide.

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]-2,3,4-trichlorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.

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]-2,3,4-trichlorobenzenesulfonamide?

The InChIKey is CAMLIYQHJMZLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3FN7O2S/c1-38-10-12-39(13-11-38)18-3-5-19(6-4-18)40-15-20(25-28(34)35-16-36-29(25)40)17-2-8-23(22(33)14-17)37-43(41,42)24-9-7-21(30)26(31)27(24)32/h2,7-9,14-16,18-19,37H,3-6,10-13H2,1H3,(H2,34,35,36).

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]-2,3,4-trichlorobenzenesulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3,4-trichlorobenzenesulfonamide has a molecular weight of 667.04 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2,3,4-trichlorobenzenesulfonamide is sourced from PubChem (CID 10235143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).