N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide

C34H39F3N8O2S — CID 130376021

About N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide

N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide (PubChem CID 130376021) has the molecular formula C34H39F3N8O2S and a molecular weight of 680.80 g/mol. Its IUPAC name is N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide
• PubChem CID: 130376021
• Molecular Formula: C34H39F3N8O2S
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.29
• IUPAC Name: N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1
• InChI: InChI=1S/C34H39F3N8O2S/c1-3-31(46)41-24-4-8-43(9-5-24)12-13-45-26(19-38)15-22-14-23(30(47-2)17-29(22)45)20-44-10-6-25(7-11-44)42-32-28-16-27(18-34(35,36)37)48-33(28)40-21-39-32/h3,14-17,21,24-25H,1,4-13,18,20H2,2H3,(H,41,46)(H,39,40,42)
• InChIKey: NZDSZQDAROFNLP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide (CID 130376021) is N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1.

What is the InChIKey of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide?

The InChIKey is NZDSZQDAROFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O2S/c1-3-31(46)41-24-4-8-43(9-5-24)12-13-45-26(19-38)15-22-14-23(30(47-2)17-29(22)45)20-44-10-6-25(7-11-44)42-32-28-16-27(18-34(35,36)37)48-33(28)40-21-39-32/h3,14-17,21,24-25H,1,4-13,18,20H2,2H3,(H,41,46)(H,39,40,42).

What are the key properties of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide?

N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 680.80 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 130376021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).