(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane

C107H140Cl3F4N23O7S6 — CID 157288391

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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane (PubChem CID 157288391) has the molecular formula C107H140Cl3F4N23O7S6 and a molecular weight of 2235.20 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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane
• PubChem CID: 157288391
• Molecular Formula: C107H140Cl3F4N23O7S6
• Molecular Weight: 2235.20 g/mol
• Exact Mass: 2231.86
• 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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane
• SMILES: C.C.S.S.S.S.S.S.[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.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C#CCO
• InChI: InChI=1S/C36H42ClF3N8O2.C36H42ClFN8O2.C33H36ClN7O3.2CH4.6H2S/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;1-39-19-28-22-45(17-18-46(28)33(47)12-6-15-43-20-26(38)21-43)35-29-13-16-44(32-11-4-8-25-7-3-10-30(37)34(25)32)23-31(29)40-36(41-35)48-24-27-9-5-14-42(27)2;1-35-19-25-20-40(16-17-41(25)30(43)12-6-18-42)32-26-13-15-39(29-11-4-8-23-7-3-10-27(34)31(23)29)21-28(26)36-33(37-32)44-22-24-9-5-14-38(24)2;;;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-4,6-8,10-12,26-28H,5,9,13-24H2,2H3;3-4,7-8,10-11,24-25,42H,5,9,13-22H2,2H3;2*1H4;6*1H2/b13-7+;12-6+;;;;;;;;;/t26-,27-;27-,28-;24-,25-;;;;;;;;/m000......../s1
• InChIKey: BAMVTDYZKVKXAO-VDAVQPSKSA-N
• XLogP: 14.97
• TPSA: 234.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.20
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane (CID 157288391) 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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane is C.C.S.S.S.S.S.S.[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.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C#CCO.

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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane?

The InChIKey is BAMVTDYZKVKXAO-VDAVQPSKSA-N. The full InChI is InChI=1S/C36H42ClF3N8O2.C36H42ClFN8O2.C33H36ClN7O3.2CH4.6H2S/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;1-39-19-28-22-45(17-18-46(28)33(47)12-6-15-43-20-26(38)21-43)35-29-13-16-44(32-11-4-8-25-7-3-10-30(37)34(25)32)23-31(29)40-36(41-35)48-24-27-9-5-14-42(27)2;1-35-19-25-20-40(16-17-41(25)30(43)12-6-18-42)32-26-13-15-39(29-11-4-8-23-7-3-10-27(34)31(23)29)21-28(26)36-33(37-32)44-22-24-9-5-14-38(24)2;;;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-4,6-8,10-12,26-28H,5,9,13-24H2,2H3;3-4,7-8,10-11,24-25,42H,5,9,13-22H2,2H3;2*1H4;6*1H2/b13-7+;12-6+;;;;;;;;;/t26-,27-;27-,28-;24-,25-;;;;;;;;/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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane has a molecular weight of 2235.20 g/mol, XLogP of 14.97, 25 rotatable bonds, 1 hydrogen bond donors, and 24 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-(3-fluoroazetidin-1-yl)but-2-en-1-one;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-hydroxybut-2-yn-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;methane;sulfane is sourced from PubChem (CID 157288391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).