N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide

C32H35F3N8O2S — CID 130376025

About N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide

N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide (PubChem CID 130376025) has the molecular formula C32H35F3N8O2S and a molecular weight of 652.75 g/mol. Its IUPAC name is N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide
• PubChem CID: 130376025
• Molecular Formula: C32H35F3N8O2S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)C1
• InChI: InChI=1S/C32H35F3N8O2S/c1-3-29(44)39-23-17-42(18-23)8-9-43-24(15-36)11-20-10-21(28(45-2)13-27(20)43)16-41-6-4-22(5-7-41)40-30-26-12-25(14-32(33,34)35)46-31(26)38-19-37-30/h3,10-13,19,22-23H,1,4-9,14,16-18H2,2H3,(H,39,44)(H,37,38,40)
• InChIKey: FJODIDFEFMZHMW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide (CID 130376025) is N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)C1.

What is the InChIKey of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide?

The InChIKey is FJODIDFEFMZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O2S/c1-3-29(44)39-23-17-42(18-23)8-9-43-24(15-36)11-20-10-21(28(45-2)13-27(20)43)16-41-6-4-22(5-7-41)40-30-26-12-25(14-32(33,34)35)46-31(26)38-19-37-30/h3,10-13,19,22-23H,1,4-9,14,16-18H2,2H3,(H,39,44)(H,37,38,40).

What are the key properties of N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide?

N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide has a molecular weight of 652.75 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[2-cyano-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]azetidin-3-yl]prop-2-enamide is sourced from PubChem (CID 130376025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).