(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane

C102H132Cl2F8N22O6S4 — CID 163573567

About (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane

(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane (PubChem CID 163573567) has the molecular formula C102H132Cl2F8N22O6S4 and a molecular weight of 2113.48 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane
• PubChem CID: 163573567
• Molecular Formula: C102H132Cl2F8N22O6S4
• Molecular Weight: 2113.48 g/mol
• Exact Mass: 2110.88
• IUPAC Name: (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane
• SMILES: C.C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/C(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN(C)CC(F)(F)F
• InChI: InChI=1S/C36H42ClF3N8O2.C33H36ClF2N7O2.C31H38F3N7O2.2CH4.4H2S/c1-41-20-27-21-47(18-19-48(27)32(49)13-7-15-44(2)24-36(38,39)40)34-28-14-17-46(31-12-5-9-25-8-4-11-29(37)33(25)31)22-30(28)42-35(43-34)50-23-26-10-6-16-45(26)3;1-37-18-24-19-42(16-17-43(24)30(44)12-11-29(35)36)32-25-13-15-41(28-10-4-7-22-6-3-9-26(34)31(22)28)20-27(25)38-33(39-32)45-21-23-8-5-14-40(23)2;1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-4,6-7,9-12,23-24,29H,5,8,13-21H2,2H3;5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;2*1H4;4*1H2/b13-7+;12-11+;12-10+;;;;;;/t26-,27-;2*23-,24-;;;;;;/m000....../s1
• InChIKey: GBLYZZVVPHONKM-KQHSBPDASA-N
• XLogP: 16.29
• TPSA: 211.44 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.48
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane?

The IUPAC name of (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane (CID 163573567) is (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane.

What is the SMILES notation for (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane?

The canonical SMILES for (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane is C.C.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/C(F)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN(C)CC(F)(F)F.

What is the InChIKey of (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane?

The InChIKey is GBLYZZVVPHONKM-KQHSBPDASA-N. The full InChI is InChI=1S/C36H42ClF3N8O2.C33H36ClF2N7O2.C31H38F3N7O2.2CH4.4H2S/c1-41-20-27-21-47(18-19-48(27)32(49)13-7-15-44(2)24-36(38,39)40)34-28-14-17-46(31-12-5-9-25-8-4-11-29(37)33(25)31)22-30(28)42-35(43-34)50-23-26-10-6-16-45(26)3;1-37-18-24-19-42(16-17-43(24)30(44)12-11-29(35)36)32-25-13-15-41(28-10-4-7-22-6-3-9-26(34)31(22)28)20-27(25)38-33(39-32)45-21-23-8-5-14-40(23)2;1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-4,6-7,9-12,23-24,29H,5,8,13-21H2,2H3;5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;2*1H4;4*1H2/b13-7+;12-11+;12-10+;;;;;;/t26-,27-;2*23-,24-;;;;;;/m000....../s1.

What are the key properties of (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane?

(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane has a molecular weight of 2113.48 g/mol, XLogP of 16.29, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4-difluorobut-2-en-1-one;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;methane;sulfane is sourced from PubChem (CID 163573567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).