N-[4-[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]-3-fluorophenyl]prop-2-enamide

C35H33F4N7O2S — CID 130376185

About N-[4-[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]-3-fluorophenyl]prop-2-enamide

N-[4-[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]-3-fluorophenyl]prop-2-enamide (PubChem CID 130376185) has the molecular formula C35H33F4N7O2S and a molecular weight of 691.76 g/mol. Its IUPAC name is N-[4-[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]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[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]-3-fluorophenyl]prop-2-enamide
• PubChem CID: 130376185
• Molecular Formula: C35H33F4N7O2S
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.24
• IUPAC Name: N-[4-[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]-3-fluorophenyl]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)c(F)c1
• InChI: InChI=1S/C35H33F4N7O2S/c1-3-32(48)43-23-5-6-26(29(36)12-23)31(47)18-46-24(16-40)13-27-20(2)21(4-7-30(27)46)17-45-10-8-22(9-11-45)44-33-28-14-25(15-35(37,38)39)49-34(28)42-19-41-33/h3-7,12-14,19,22,31,47H,1,8-11,15,17-18H2,2H3,(H,43,48)(H,41,42,44)
• InChIKey: ARDBBWJVMKZBPA-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 119.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[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]-3-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[4-[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]-3-fluorophenyl]prop-2-enamide (CID 130376185) is N-[4-[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]-3-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[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]-3-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[4-[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]-3-fluorophenyl]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)c(F)c1.

What is the InChIKey of N-[4-[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]-3-fluorophenyl]prop-2-enamide?

The InChIKey is ARDBBWJVMKZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N7O2S/c1-3-32(48)43-23-5-6-26(29(36)12-23)31(47)18-46-24(16-40)13-27-20(2)21(4-7-30(27)46)17-45-10-8-22(9-11-45)44-33-28-14-25(15-35(37,38)39)49-34(28)42-19-41-33/h3-7,12-14,19,22,31,47H,1,8-11,15,17-18H2,2H3,(H,43,48)(H,41,42,44).

What are the key properties of N-[4-[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]-3-fluorophenyl]prop-2-enamide?

N-[4-[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]-3-fluorophenyl]prop-2-enamide has a molecular weight of 691.76 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[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]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 130376185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).