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]prop-2-enamide

C34H38F3N7O3S — CID 130376200

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]prop-2-enamide

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]prop-2-enamide (PubChem CID 130376200) has the molecular formula C34H38F3N7O3S and a molecular weight of 681.79 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]prop-2-enamide.

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]prop-2-enamide
• PubChem CID: 130376200
• Molecular Formula: C34H38F3N7O3S
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.27
• 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]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1
• InChI: InChI=1S/C34H38F3N7O3S/c1-2-31(47)41-23-5-3-20(4-6-23)30(46)18-44-25(16-38)12-21-11-22(29(45)14-28(21)44)17-43-9-7-24(8-10-43)42-32-27-13-26(15-34(35,36)37)48-33(27)40-19-39-32/h2,11-14,19-20,23-24,30,45-46H,1,3-10,15,17-18H2,(H,41,47)(H,39,40,42)
• InChIKey: PEAPWEGTAWRZPZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enamide?

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]prop-2-enamide (CID 130376200) 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]prop-2-enamide.

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]prop-2-enamide?

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]prop-2-enamide is C=CC(=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]prop-2-enamide?

The InChIKey is PEAPWEGTAWRZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O3S/c1-2-31(47)41-23-5-3-20(4-6-23)30(46)18-44-25(16-38)12-21-11-22(29(45)14-28(21)44)17-43-9-7-24(8-10-43)42-32-27-13-26(15-34(35,36)37)48-33(27)40-19-39-32/h2,11-14,19-20,23-24,30,45-46H,1,3-10,15,17-18H2,(H,41,47)(H,39,40,42).

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]prop-2-enamide?

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]prop-2-enamide has a molecular weight of 681.79 g/mol, XLogP of 5.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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]prop-2-enamide is sourced from PubChem (CID 130376200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).