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]phenyl]prop-2-enamide

C35H34F3N7O2S — CID 130376067

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]phenyl]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]phenyl]prop-2-enamide (PubChem CID 130376067) has the molecular formula C35H34F3N7O2S and a molecular weight of 673.77 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]phenyl]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]phenyl]prop-2-enamide
• PubChem CID: 130376067
• Molecular Formula: C35H34F3N7O2S
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.24
• 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]phenyl]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)cc1
• InChI: InChI=1S/C35H34F3N7O2S/c1-3-32(47)42-24-7-4-22(5-8-24)31(46)19-45-26(17-39)14-28-21(2)23(6-9-30(28)45)18-44-12-10-25(11-13-44)43-33-29-15-27(16-35(36,37)38)48-34(29)41-20-40-33/h3-9,14-15,20,25,31,46H,1,10-13,16,18-19H2,2H3,(H,42,47)(H,40,41,43)
• InChIKey: RUJIFNZPKZEGEA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 119.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	6.87
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]phenyl]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]phenyl]prop-2-enamide (CID 130376067) 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]phenyl]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]phenyl]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]phenyl]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)cc1.

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]phenyl]prop-2-enamide?

The InChIKey is RUJIFNZPKZEGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2S/c1-3-32(47)42-24-7-4-22(5-8-24)31(46)19-45-26(17-39)14-28-21(2)23(6-9-30(28)45)18-44-12-10-25(11-13-44)43-33-29-15-27(16-35(36,37)38)48-34(29)41-20-40-33/h3-9,14-15,20,25,31,46H,1,10-13,16,18-19H2,2H3,(H,42,47)(H,40,41,43).

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]phenyl]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]phenyl]prop-2-enamide has a molecular weight of 673.77 g/mol, XLogP of 6.87, 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]phenyl]prop-2-enamide is sourced from PubChem (CID 130376067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).