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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide

C35H33F3N8O2S — CID 134605036

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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide (PubChem CID 134605036) has the molecular formula C35H33F3N8O2S and a molecular weight of 686.76 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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 134605036
• Molecular Formula: C35H33F3N8O2S
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.24
• 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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cncc(C2C(O)C2n2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c1
• InChI: InChI=1S/C35H33F3N8O2S/c1-3-29(47)43-23-10-21(15-40-16-23)30-31(32(30)48)46-24(14-39)11-26-19(2)20(4-5-28(26)46)17-45-8-6-22(7-9-45)44-33-27-12-25(13-35(36,37)38)49-34(27)42-18-41-33/h3-5,10-12,15-16,18,22,30-32,48H,1,6-9,13,17H2,2H3,(H,43,47)(H,41,42,44)
• InChIKey: RYGAMSHTPSFADE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 131.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	6.23
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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide (CID 134605036) 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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(C2C(O)C2n2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c1.

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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is RYGAMSHTPSFADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O2S/c1-3-29(47)43-23-10-21(15-40-16-23)30-31(32(30)48)46-24(14-39)11-26-19(2)20(4-5-28(26)46)17-45-8-6-22(7-9-45)44-33-27-12-25(13-35(36,37)38)49-34(27)42-18-41-33/h3-5,10-12,15-16,18,22,30-32,48H,1,6-9,13,17H2,2H3,(H,43,47)(H,41,42,44).

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]-3-hydroxycyclopropyl]-3-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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 686.76 g/mol, XLogP of 6.23, 9 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]-3-hydroxycyclopropyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 134605036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).