N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide

C36H36F3N7O2S — CID 130376077

About N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide

N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide (PubChem CID 130376077) has the molecular formula C36H36F3N7O2S and a molecular weight of 687.79 g/mol. Its IUPAC name is N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide
• PubChem CID: 130376077
• Molecular Formula: C36H36F3N7O2S
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.26
• IUPAC Name: N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1
• InChI: InChI=1S/C36H36F3N7O2S/c1-4-32(47)43-25-8-6-24(7-9-25)35(3,48)20-46-27(18-40)15-29-22(2)23(5-10-31(29)46)19-45-13-11-26(12-14-45)44-33-30-16-28(17-36(37,38)39)49-34(30)42-21-41-33/h4-10,15-16,21,26,48H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44)
• InChIKey: HHLPIEORWQGUNK-UHFFFAOYSA-N
• XLogP: 7.04
• 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	687.79
LogP ≤ 5	7.04
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-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide (CID 130376077) is N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(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-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide?

The InChIKey is HHLPIEORWQGUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O2S/c1-4-32(47)43-25-8-6-24(7-9-25)35(3,48)20-46-27(18-40)15-29-22(2)23(5-10-31(29)46)19-45-13-11-26(12-14-45)44-33-30-16-28(17-36(37,38)39)49-34(30)42-21-41-33/h4-10,15-16,21,26,48H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44).

What are the key properties of N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide?

N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide has a molecular weight of 687.79 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[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]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 130376077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).