(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane

C34H40F4N8O2S2 — CID 160602511

About (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane

(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane (PubChem CID 160602511) has the molecular formula C34H40F4N8O2S2 and a molecular weight of 732.87 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane
• PubChem CID: 160602511
• Molecular Formula: C34H40F4N8O2S2
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.27
• IUPAC Name: (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane
• SMILES: C.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C33H32F4N8O2.CH4.2H2S/c1-20-6-4-7-21-13-39-15-24(27(20)21)29-28(35)30-25(16-40-29)31(42-32(41-30)47-18-22-12-33(36,37)19-43(22)3)44-10-11-45(23(17-44)14-38-2)26(46)8-5-9-34;;;/h4-8,13,15-16,22-23H,9-12,14,17-19H2,1,3H3;1H4;2*1H2/b8-5+;;;/t22-,23-;;;/m0.../s1
• InChIKey: RELURIUJQNSVOZ-GSIKOZCISA-N
• XLogP: 5.73
• TPSA: 91.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	5.73
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]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane?

The IUPAC name of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane (CID 160602511) is (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane.

What is the SMILES notation for (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane?

The canonical SMILES for (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane is C.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(-c4cncc5cccc(C)c45)ncc23)CCN1C(=O)/C=C/CF.

What is the InChIKey of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane?

The InChIKey is RELURIUJQNSVOZ-GSIKOZCISA-N. The full InChI is InChI=1S/C33H32F4N8O2.CH4.2H2S/c1-20-6-4-7-21-13-39-15-24(27(20)21)29-28(35)30-25(16-40-29)31(42-32(41-30)47-18-22-12-33(36,37)19-43(22)3)44-10-11-45(23(17-44)14-38-2)26(46)8-5-9-34;;;/h4-8,13,15-16,22-23H,9-12,14,17-19H2,1,3H3;1H4;2*1H2/b8-5+;;;/t22-,23-;;;/m0.../s1.

What are the key properties of (E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane?

(E)-1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane has a molecular weight of 732.87 g/mol, XLogP of 5.73, 8 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]-8-fluoro-7-(5-methylisoquinolin-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;methane;sulfane is sourced from PubChem (CID 160602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).