N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide

C33H38F3N7O4S2 — CID 130376202

About N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide

N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide (PubChem CID 130376202) has the molecular formula C33H38F3N7O4S2 and a molecular weight of 717.84 g/mol. Its IUPAC name is N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide
• PubChem CID: 130376202
• Molecular Formula: C33H38F3N7O4S2
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.24
• IUPAC Name: N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1
• InChI: InChI=1S/C33H38F3N7O4S2/c1-2-49(46,47)41-24-5-3-20(4-6-24)30(45)18-43-25(16-37)12-21-11-22(29(44)14-28(21)43)17-42-9-7-23(8-10-42)40-31-27-13-26(15-33(34,35)36)48-32(27)39-19-38-31/h2,11-14,19-20,23-24,30,41,44-45H,1,3-10,15,17-18H2,(H,38,39,40)
• InChIKey: MXIKQUDJQFSUPX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 156.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide?

The IUPAC name of N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide (CID 130376202) is N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide.

What is the SMILES notation for N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide?

The canonical SMILES for N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide is C=CS(=O)(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.

What is the InChIKey of N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide?

The InChIKey is MXIKQUDJQFSUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O4S2/c1-2-49(46,47)41-24-5-3-20(4-6-24)30(45)18-43-25(16-37)12-21-11-22(29(44)14-28(21)43)17-42-9-7-23(8-10-42)40-31-27-13-26(15-33(34,35)36)48-32(27)39-19-38-31/h2,11-14,19-20,23-24,30,41,44-45H,1,3-10,15,17-18H2,(H,38,39,40).

What are the key properties of N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide?

N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide has a molecular weight of 717.84 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]ethenesulfonamide is sourced from PubChem (CID 130376202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).