N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide

C36H35F3N8OS — CID 130376164

About N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide

N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376164) has the molecular formula C36H35F3N8OS and a molecular weight of 684.79 g/mol. Its IUPAC name is N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 130376164
• Molecular Formula: C36H35F3N8OS
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.26
• IUPAC Name: N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)cn1
• InChI: InChI=1S/C36H35F3N8OS/c1-3-32(48)45-31-7-5-24(18-41-31)35(10-11-35)20-47-26(17-40)14-28-22(2)23(4-6-30(28)47)19-46-12-8-25(9-13-46)44-33-29-15-27(16-36(37,38)39)49-34(29)43-21-42-33/h3-7,14-15,18,21,25H,1,8-13,16,19-20H2,2H3,(H,41,45,48)(H,42,43,44)
• InChIKey: CFVOUVQYJHZOHX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide (CID 130376164) is N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2)cn1.

What is the InChIKey of N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide?

The InChIKey is CFVOUVQYJHZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8OS/c1-3-32(48)45-31-7-5-24(18-41-31)35(10-11-35)20-47-26(17-40)14-28-22(2)23(4-6-30(28)47)19-46-12-8-25(9-13-46)44-33-29-15-27(16-36(37,38)39)49-34(29)43-21-42-33/h3-7,14-15,18,21,25H,1,8-13,16,19-20H2,2H3,(H,41,45,48)(H,42,43,44).

What are the key properties of N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide?

N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 684.79 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[[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]methyl]cyclopropyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).