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

C29H32ClF2N7O2S — CID 10147902

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 10147902) has the molecular formula C29H32ClF2N7O2S and a molecular weight of 616.14 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-4-fluorobenzenesulfonamide.

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-4-fluorobenzenesulfonamide
• PubChem CID: 10147902
• Molecular Formula: C29H32ClF2N7O2S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.20
• IUPAC Name: N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C29H32ClF2N7O2S/c1-37-10-12-38(13-11-37)19-3-5-20(6-4-19)39-16-22(27-28(33)34-17-35-29(27)39)18-2-9-26(25(32)14-18)36-42(40,41)21-7-8-24(31)23(30)15-21/h2,7-9,14-17,19-20,36H,3-6,10-13H2,1H3,(H2,33,34,35)
• InChIKey: URJFIHXCEQBKFE-UHFFFAOYSA-N
• XLogP: 5.14
• 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	616.14
LogP ≤ 5	5.14
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-4-fluorobenzenesulfonamide?

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-4-fluorobenzenesulfonamide (CID 10147902) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide.

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-4-fluorobenzenesulfonamide?

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-4-fluorobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)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]-3-chloro-4-fluorobenzenesulfonamide?

The InChIKey is URJFIHXCEQBKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N7O2S/c1-37-10-12-38(13-11-37)19-3-5-20(6-4-19)39-16-22(27-28(33)34-17-35-29(27)39)18-2-9-26(25(32)14-18)36-42(40,41)21-7-8-24(31)23(30)15-21/h2,7-9,14-17,19-20,36H,3-6,10-13H2,1H3,(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-4-fluorobenzenesulfonamide?

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 616.14 g/mol, XLogP of 5.14, 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-4-fluorobenzenesulfonamide is sourced from PubChem (CID 10147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).