N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide

C81H87Cl3F3N19O6S3 — CID 160911437

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 160911437) has the molecular formula C81H87Cl3F3N19O6S3 and a molecular weight of 1682.27 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
• PubChem CID: 160911437
• Molecular Formula: C81H87Cl3F3N19O6S3
• Molecular Weight: 1682.27 g/mol
• Exact Mass: 1679.53
• IUPAC Name: N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(Cl)c1)cn2C1CCCC1
• InChI: InChI=1S/C29H32Cl2FN7O2S.C29H33F2N7O2S.C23H22ClN5O2S/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)18-5-10-24(23(32)15-18)36-42(40,41)25-4-2-3-22(30)27(25)31;1-36-12-14-37(15-13-36)21-5-7-22(8-6-21)38-17-24(27-28(32)33-18-34-29(27)38)19-2-11-26(25(31)16-19)35-41(39,40)23-9-3-20(30)4-10-23;24-19-12-15(10-11-20(19)28-32(30,31)17-8-2-1-3-9-17)18-13-29(16-6-4-5-7-16)23-21(18)22(25)26-14-27-23/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,33,34,35);2-4,9-11,16-18,21-22,35H,5-8,12-15H2,1H3,(H2,32,33,34);1-3,8-14,16,28H,4-7H2,(H2,25,26,27)
• InChIKey: SQVJTOCFDVXTLK-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 321.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.27
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (CID 160911437) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(Cl)c1)cn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?

The InChIKey is SQVJTOCFDVXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O2S.C29H33F2N7O2S.C23H22ClN5O2S/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)18-5-10-24(23(32)15-18)36-42(40,41)25-4-2-3-22(30)27(25)31;1-36-12-14-37(15-13-36)21-5-7-22(8-6-21)38-17-24(27-28(32)33-18-34-29(27)38)19-2-11-26(25(31)16-19)35-41(39,40)23-9-3-20(30)4-10-23;24-19-12-15(10-11-20(19)28-32(30,31)17-8-2-1-3-9-17)18-13-29(16-6-4-5-7-16)23-21(18)22(25)26-14-27-23/h2-5,10,15-17,19-20,36H,6-9,11-14H2,1H3,(H2,33,34,35);2-4,9-11,16-18,21-22,35H,5-8,12-15H2,1H3,(H2,32,33,34);1-3,8-14,16,28H,4-7H2,(H2,25,26,27).

What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 1682.27 g/mol, XLogP of 15.40, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 160911437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).