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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide

C39H41F3N7O3PS — CID 130376168

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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide (PubChem CID 130376168) has the molecular formula C39H41F3N7O3PS and a molecular weight of 775.84 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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide
• PubChem CID: 130376168
• Molecular Formula: C39H41F3N7O3PS
• Molecular Weight: 775.84 g/mol
• Exact Mass: 775.27
• 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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P1(=O)CCOCC1
• InChI: InChI=1S/C39H41F3N7O3PS/c1-3-36(50)47-33-6-4-26(18-35(33)53(51)16-14-52-15-17-53)8-13-49-29(22-43)19-31-25(2)27(5-7-34(31)49)23-48-11-9-28(10-12-48)46-37-32-20-30(21-39(40,41)42)54-38(32)45-24-44-37/h3-7,18-20,24,28H,1,8-17,21,23H2,2H3,(H,47,50)(H,44,45,46)
• InChIKey: HFOQSSHQCYRFLV-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.84
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide (CID 130376168) 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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P1(=O)CCOCC1.

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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide?

The InChIKey is HFOQSSHQCYRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N7O3PS/c1-3-36(50)47-33-6-4-26(18-35(33)53(51)16-14-52-15-17-53)8-13-49-29(22-43)19-31-25(2)27(5-7-34(31)49)23-48-11-9-28(10-12-48)46-37-32-20-30(21-39(40,41)42)54-38(32)45-24-44-37/h3-7,18-20,24,28H,1,8-17,21,23H2,2H3,(H,47,50)(H,44,45,46).

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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide has a molecular weight of 775.84 g/mol, XLogP of 7.39, 11 rotatable bonds, 2 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]ethyl]-2-(4-oxo-1,4λ5-oxaphosphinan-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 130376168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).