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-prop-2-ynoxyphenyl]prop-2-enamide

C38H36F3N7O2S — CID 130440516

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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]prop-2-enamide (PubChem CID 130440516) has the molecular formula C38H36F3N7O2S and a molecular weight of 711.81 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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]prop-2-enamide
• PubChem CID: 130440516
• Molecular Formula: C38H36F3N7O2S
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.26
• 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-prop-2-ynoxyphenyl]prop-2-enamide
• SMILES: C#CCOc1cc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)ccc1NC(=O)C=C
• InChI: InChI=1S/C38H36F3N7O2S/c1-4-16-50-34-17-25(6-8-32(34)46-35(49)5-2)10-15-48-28(21-42)18-30-24(3)26(7-9-33(30)48)22-47-13-11-27(12-14-47)45-36-31-19-29(20-38(39,40)41)51-37(31)44-23-43-36/h1,5-9,17-19,23,27H,2,10-16,20,22H2,3H3,(H,46,49)(H,43,44,45)
• InChIKey: HSGYWDHXOMDYPL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]prop-2-enamide (CID 130440516) 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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]prop-2-enamide is C#CCOc1cc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)ccc1NC(=O)C=C.

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-prop-2-ynoxyphenyl]prop-2-enamide?

The InChIKey is HSGYWDHXOMDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N7O2S/c1-4-16-50-34-17-25(6-8-32(34)46-35(49)5-2)10-15-48-28(21-42)18-30-24(3)26(7-9-33(30)48)22-47-13-11-27(12-14-47)45-36-31-19-29(20-38(39,40)41)51-37(31)44-23-43-36/h1,5-9,17-19,23,27H,2,10-16,20,22H2,3H3,(H,46,49)(H,43,44,45).

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-prop-2-ynoxyphenyl]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-prop-2-ynoxyphenyl]prop-2-enamide has a molecular weight of 711.81 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-prop-2-ynoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130440516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).