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

C29H33ClFN7O2S — CID 10306681

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 10306681) has the molecular formula C29H33ClFN7O2S and a molecular weight of 598.15 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-chlorobenzenesulfonamide.

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-chlorobenzenesulfonamide
• PubChem CID: 10306681
• Molecular Formula: C29H33ClFN7O2S
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H33ClFN7O2S/c1-36-12-14-37(15-13-36)20-7-9-21(10-8-20)38-17-22(27-28(32)33-18-34-29(27)38)19-6-11-25(24(31)16-19)35-41(39,40)26-5-3-2-4-23(26)30/h2-6,11,16-18,20-21,35H,7-10,12-15H2,1H3,(H2,32,33,34)
• InChIKey: FFBQMFQOKJKYPG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.15
LogP ≤ 5	5.00
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]-2-chlorobenzenesulfonamide?

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-chlorobenzenesulfonamide (CID 10306681) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

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-chlorobenzenesulfonamide?

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-chlorobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)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-chlorobenzenesulfonamide?

The InChIKey is FFBQMFQOKJKYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O2S/c1-36-12-14-37(15-13-36)20-7-9-21(10-8-20)38-17-22(27-28(32)33-18-34-29(27)38)19-6-11-25(24(31)16-19)35-41(39,40)26-5-3-2-4-23(26)30/h2-6,11,16-18,20-21,35H,7-10,12-15H2,1H3,(H2,32,33,34).

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-chlorobenzenesulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 598.15 g/mol, XLogP of 5.00, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 10306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).