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

C30H35ClFN7O2S — CID 10306726

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 10306726) has the molecular formula C30H35ClFN7O2S and a molecular weight of 612.18 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]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
• PubChem CID: 10306726
• Molecular Formula: C30H35ClFN7O2S
• Molecular Weight: 612.18 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C30H35ClFN7O2S/c1-19-24(31)4-3-5-27(19)42(40,41)36-26-11-6-20(16-25(26)32)23-17-39(30-28(23)29(33)34-18-35-30)22-9-7-21(8-10-22)38-14-12-37(2)13-15-38/h3-6,11,16-18,21-22,36H,7-10,12-15H2,1-2H3,(H2,33,34,35)
• InChIKey: RJZLFXRAZCBYSM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.18
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-chloro-2-methylbenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide (CID 10306726) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide.

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]-3-chloro-2-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)cc1F.

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]-3-chloro-2-methylbenzenesulfonamide?

The InChIKey is RJZLFXRAZCBYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O2S/c1-19-24(31)4-3-5-27(19)42(40,41)36-26-11-6-20(16-25(26)32)23-17-39(30-28(23)29(33)34-18-35-30)22-9-7-21(8-10-22)38-14-12-37(2)13-15-38/h3-6,11,16-18,21-22,36H,7-10,12-15H2,1-2H3,(H2,33,34,35).

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]-3-chloro-2-methylbenzenesulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 612.18 g/mol, XLogP of 5.31, 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]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 10306726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).