bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane

C70H91Cl2F8N13O5S4 — CID 158495416

About bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane

bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane (PubChem CID 158495416) has the molecular formula C70H91Cl2F8N13O5S4 and a molecular weight of 1545.74 g/mol. Its IUPAC name is bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane.

Molecular Properties

• Compound Name: bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane
• PubChem CID: 158495416
• Molecular Formula: C70H91Cl2F8N13O5S4
• Molecular Weight: 1545.74 g/mol
• Exact Mass: 1543.54
• IUPAC Name: bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane
• SMILES: C.C.C.CN1CC(F)(F)C[C@H]1COc1nc(N)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.CN1CC(F)(F)C[C@H]1COc1nc(N)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.O=C(O)/C=C/CF.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF
• InChI: InChI=1S/2C23H19ClF3N5O.C10H15FN2O.C7H13N.C4H5FO2.3CH4.4H2S/c2*1-32-11-23(26,27)8-13(32)10-33-22-30-20-15(21(28)31-22)9-29-19(18(20)25)14-6-2-4-12-5-3-7-16(24)17(12)14;1-4-13(9(2)8-12-3)10(14)6-5-7-11;1-4-5-7(2)6-8-3;5-3-1-2-4(6)7;;;;;;;/h2*2-7,9,13H,8,10-11H2,1H3,(H2,28,30,31);5-6,9H,4,7-8H2,1-2H3;7H,4-6H2,1-2H3;1-2H,3H2,(H,6,7);3*1H4;4*1H2/b;;6-5+;;2-1+;;;;;;;/t2*13-;9-;7-;;;;;;;;/m0010......../s1
• InChIKey: HJFLPBVNDISSEG-NBRHOYDASA-N
• XLogP: 16.84
• TPSA: 220.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.74
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane?

The IUPAC name of bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane (CID 158495416) is bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane.

What is the SMILES notation for bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane?

The canonical SMILES for bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane is C.C.C.CN1CC(F)(F)C[C@H]1COc1nc(N)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.CN1CC(F)(F)C[C@H]1COc1nc(N)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.O=C(O)/C=C/CF.S.S.S.S.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CF.

What is the InChIKey of bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane?

The InChIKey is HJFLPBVNDISSEG-NBRHOYDASA-N. The full InChI is InChI=1S/2C23H19ClF3N5O.C10H15FN2O.C7H13N.C4H5FO2.3CH4.4H2S/c2*1-32-11-23(26,27)8-13(32)10-33-22-30-20-15(21(28)31-22)9-29-19(18(20)25)14-6-2-4-12-5-3-7-16(24)17(12)14;1-4-13(9(2)8-12-3)10(14)6-5-7-11;1-4-5-7(2)6-8-3;5-3-1-2-4(6)7;;;;;;;/h2*2-7,9,13H,8,10-11H2,1H3,(H2,28,30,31);5-6,9H,4,7-8H2,1-2H3;7H,4-6H2,1-2H3;1-2H,3H2,(H,6,7);3*1H4;4*1H2/b;;6-5+;;2-1+;;;;;;;/t2*13-;9-;7-;;;;;;;;/m0010......../s1.

What are the key properties of bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane?

bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane has a molecular weight of 1545.74 g/mol, XLogP of 16.84, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-amine);(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(E)-4-fluorobut-2-enoic acid;(2S)-1-isocyano-2-methylpentane;methane;sulfane is sourced from PubChem (CID 158495416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).