N-[1-[2-[2-cyano-6-hydroxy-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

C33H37F3N8O2S — CID 130376022

About N-[1-[2-[2-cyano-6-hydroxy-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-hydroxy-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 130376022) has the molecular formula C33H37F3N8O2S and a molecular weight of 666.77 g/mol. Its IUPAC name is N-[1-[2-[2-cyano-6-hydroxy-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-hydroxy-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: 130376022
• Molecular Formula: C33H37F3N8O2S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[1-[2-[2-cyano-6-hydroxy-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(O)cc32)CC1
• InChI: InChI=1S/C33H37F3N8O2S/c1-2-30(46)40-23-3-7-42(8-4-23)11-12-44-25(18-37)14-21-13-22(29(45)16-28(21)44)19-43-9-5-24(6-10-43)41-31-27-15-26(17-33(34,35)36)47-32(27)39-20-38-31/h2,13-16,20,23-24,45H,1,3-12,17,19H2,(H,40,46)(H,38,39,41)
• InChIKey: OBXGZWNPVGJVAS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 122.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-cyano-6-hydroxy-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-hydroxy-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 130376022) is N-[1-[2-[2-cyano-6-hydroxy-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-hydroxy-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-hydroxy-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(O)cc32)CC1.

What is the InChIKey of N-[1-[2-[2-cyano-6-hydroxy-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 OBXGZWNPVGJVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O2S/c1-2-30(46)40-23-3-7-42(8-4-23)11-12-44-25(18-37)14-21-13-22(29(45)16-28(21)44)19-43-9-5-24(6-10-43)41-31-27-15-26(17-33(34,35)36)47-32(27)39-20-38-31/h2,13-16,20,23-24,45H,1,3-12,17,19H2,(H,40,46)(H,38,39,41).

What are the key properties of N-[1-[2-[2-cyano-6-hydroxy-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-hydroxy-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 666.77 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-cyano-6-hydroxy-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 130376022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).