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]-2-(hydroxymethyl)phenyl]prop-2-enamide

C36H36F3N7O3S — CID 130376108

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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)phenyl]prop-2-enamide (PubChem CID 130376108) has the molecular formula C36H36F3N7O3S and a molecular weight of 703.79 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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)phenyl]prop-2-enamide
• PubChem CID: 130376108
• Molecular Formula: C36H36F3N7O3S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.26
• 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]-2-(hydroxymethyl)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)cc1CO
• InChI: InChI=1S/C36H36F3N7O3S/c1-3-33(49)44-30-6-4-22(12-24(30)19-47)32(48)18-46-26(16-40)13-28-21(2)23(5-7-31(28)46)17-45-10-8-25(9-11-45)43-34-29-14-27(15-36(37,38)39)50-35(29)42-20-41-34/h3-7,12-14,20,25,32,47-48H,1,8-11,15,17-19H2,2H3,(H,44,49)(H,41,42,43)
• InChIKey: KHDGHZTUZQHFMG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
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-[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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)phenyl]prop-2-enamide (CID 130376108) 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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)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)cc1CO.

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]-2-(hydroxymethyl)phenyl]prop-2-enamide?

The InChIKey is KHDGHZTUZQHFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O3S/c1-3-33(49)44-30-6-4-22(12-24(30)19-47)32(48)18-46-26(16-40)13-28-21(2)23(5-7-31(28)46)17-45-10-8-25(9-11-45)43-34-29-14-27(15-36(37,38)39)50-35(29)42-20-41-34/h3-7,12-14,20,25,32,47-48H,1,8-11,15,17-19H2,2H3,(H,44,49)(H,41,42,43).

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]-2-(hydroxymethyl)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]-2-(hydroxymethyl)phenyl]prop-2-enamide has a molecular weight of 703.79 g/mol, XLogP of 6.36, 11 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-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-(hydroxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130376108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).