2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C38H43F3N8O2S — CID 146531069

About 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146531069) has the molecular formula C38H43F3N8O2S and a molecular weight of 732.88 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146531069
• Molecular Formula: C38H43F3N8O2S
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.32
• IUPAC Name: 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C(=S)CC(F)(F)CN5C)nc4N4CCN(C(=O)/C=C/CN5CC(F)C5)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C38H43F3N8O2S/c1-25-6-3-7-26-8-4-9-31(35(25)26)47-15-12-29-30(22-47)43-37(51-23-32-33(52)18-38(40,41)24-45(32)2)44-36(29)48-16-17-49(28(21-48)11-13-42)34(50)10-5-14-46-19-27(39)20-46/h3-10,27-28,32H,11-12,14-24H2,1-2H3/b10-5+/t28-,32+/m0/s1
• InChIKey: LPKXBJSFPKYUFE-OQQXWYOHSA-N
• XLogP: 4.73
• TPSA: 92.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 146531069) is 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C(=S)CC(F)(F)CN5C)nc4N4CCN(C(=O)/C=C/CN5CC(F)C5)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is LPKXBJSFPKYUFE-OQQXWYOHSA-N. The full InChI is InChI=1S/C38H43F3N8O2S/c1-25-6-3-7-26-8-4-9-31(35(25)26)47-15-12-29-30(22-47)43-37(51-23-32-33(52)18-38(40,41)24-45(32)2)44-36(29)48-16-17-49(28(21-48)11-13-42)34(50)10-5-14-46-19-27(39)20-46/h3-10,27-28,32H,11-12,14-24H2,1-2H3/b10-5+/t28-,32+/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 732.88 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2R)-5,5-difluoro-1-methyl-3-sulfanylidenepiperidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).