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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide

C35H35F3N8O2S — CID 130376113

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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide (PubChem CID 130376113) has the molecular formula C35H35F3N8O2S and a molecular weight of 688.78 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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide
• PubChem CID: 130376113
• Molecular Formula: C35H35F3N8O2S
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.26
• 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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(CO)n1
• InChI: InChI=1S/C35H35F3N8O2S/c1-3-32(48)44-31-7-5-22(29(19-47)43-31)8-13-46-25(17-39)14-27-21(2)23(4-6-30(27)46)18-45-11-9-24(10-12-45)42-33-28-15-26(16-35(36,37)38)49-34(28)41-20-40-33/h3-7,14-15,20,24,47H,1,8-13,16,18-19H2,2H3,(H,40,41,42)(H,43,44,48)
• InChIKey: XDCHOJAWURACEZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide (CID 130376113) 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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(CO)n1.

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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide?

The InChIKey is XDCHOJAWURACEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2S/c1-3-32(48)44-31-7-5-22(29(19-47)43-31)8-13-46-25(17-39)14-27-21(2)23(4-6-30(27)46)18-45-11-9-24(10-12-45)42-33-28-15-26(16-35(36,37)38)49-34(28)41-20-40-33/h3-7,14-15,20,24,47H,1,8-13,16,18-19H2,2H3,(H,40,41,42)(H,43,44,48).

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]ethyl]-6-(hydroxymethyl)-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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide has a molecular weight of 688.78 g/mol, XLogP of 6.26, 11 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]ethyl]-6-(hydroxymethyl)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).