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

C34H33F3N8O2S — CID 130376074

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

N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376074) has the molecular formula C34H33F3N8O2S and a molecular weight of 674.75 g/mol. Its IUPAC name is N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 130376074
• Molecular Formula: C34H33F3N8O2S
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.24
• IUPAC Name: N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
• InChI: InChI=1S/C34H33F3N8O2S/c1-3-31(47)43-30-7-5-21(16-39-30)29(46)18-45-24(15-38)12-26-20(2)22(4-6-28(26)45)17-44-10-8-23(9-11-44)42-32-27-13-25(14-34(35,36)37)48-33(27)41-19-40-32/h3-7,12-13,16,19,23,29,46H,1,8-11,14,17-18H2,2H3,(H,39,43,47)(H,40,41,42)
• InChIKey: BPYBBZCEIQBATJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide (CID 130376074) is N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.

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

The InChIKey is BPYBBZCEIQBATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O2S/c1-3-31(47)43-30-7-5-21(16-39-30)29(46)18-45-24(15-38)12-26-20(2)22(4-6-28(26)45)17-44-10-8-23(9-11-44)42-32-27-13-25(14-34(35,36)37)48-33(27)41-19-40-32/h3-7,12-13,16,19,23,29,46H,1,8-11,14,17-18H2,2H3,(H,39,43,47)(H,40,41,42).

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

N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 674.75 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).