(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane

C37H47F3N8O2S2 — CID 159629026

About (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane

(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane (PubChem CID 159629026) has the molecular formula C37H47F3N8O2S2 and a molecular weight of 756.97 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane
• PubChem CID: 159629026
• Molecular Formula: C37H47F3N8O2S2
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.32
• IUPAC Name: (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane
• SMILES: S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1
• InChI: InChI=1S/C37H43F3N8O2.2H2S/c1-25-7-4-8-26-9-5-10-32(34(25)26)46-14-12-30-31(22-46)42-36(50-23-28-17-37(39,40)24-44(28)3)43-35(30)47-15-16-48(29(21-47)18-41-2)33(49)11-6-13-45-19-27(38)20-45;;/h4-11,27-29H,12-24H2,1,3H3;2*1H2/b11-6+;;/t28-,29-;;/m0../s1
• InChIKey: MOWNCSPKPWQIOK-UMSCYKCJSA-N
• XLogP: 4.59
• TPSA: 72.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane?

The IUPAC name of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane (CID 159629026) is (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane.

What is the SMILES notation for (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane?

The canonical SMILES for (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane is S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1.

What is the InChIKey of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane?

The InChIKey is MOWNCSPKPWQIOK-UMSCYKCJSA-N. The full InChI is InChI=1S/C37H43F3N8O2.2H2S/c1-25-7-4-8-26-9-5-10-32(34(25)26)46-14-12-30-31(22-46)42-36(50-23-28-17-37(39,40)24-44(28)3)43-35(30)47-15-16-48(29(21-47)18-41-2)33(49)11-6-13-45-19-27(38)20-45;;/h4-11,27-29H,12-24H2,1,3H3;2*1H2/b11-6+;;/t28-,29-;;/m0../s1.

What are the key properties of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane?

(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane has a molecular weight of 756.97 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one;sulfane is sourced from PubChem (CID 159629026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).