tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane

C116H163Cl3F3N23O11S6 — CID 157137976

About tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane

tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane (PubChem CID 157137976) has the molecular formula C116H163Cl3F3N23O11S6 and a molecular weight of 2411.48 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane
• PubChem CID: 157137976
• Molecular Formula: C116H163Cl3F3N23O11S6
• Molecular Weight: 2411.48 g/mol
• Exact Mass: 2408.02
• IUPAC Name: tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane
• SMILES: C.C.C.CN(C/C=C(/F)C(=O)O)C(=O)OC(C)(C)C.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C\CN(C)C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C\CNC
• InChI: InChI=1S/C39H48ClFN8O4.C34H40ClFN8O2.C30H35ClN6O.C10H16FNO4.3CH4.6H2S/c1-39(2,3)53-38(51)46(6)18-16-31(41)36(50)49-21-20-48(23-28(49)22-42-4)35-29-15-19-47(33-14-8-11-26-10-7-13-30(40)34(26)33)24-32(29)43-37(44-35)52-25-27-12-9-17-45(27)5;1-37-14-12-28(36)33(45)44-18-17-43(20-25(44)19-38-2)32-26-13-16-42(30-11-5-8-23-7-4-10-27(35)31(23)30)21-29(26)39-34(40-32)46-22-24-9-6-15-41(24)3;1-32-17-21-7-5-15-37(18-21)29-24-13-16-36(27-12-4-9-22-8-3-11-25(31)28(22)27)19-26(24)33-30(34-29)38-20-23-10-6-14-35(23)2;1-10(2,3)16-9(15)12(4)6-5-7(11)8(13)14;;;;;;;;;/h7-8,10-11,13-14,16,27-28H,9,12,15,17-25H2,1-3,5-6H3;4-5,7-8,10-12,24-25,37H,6,9,13-22H2,1,3H3;3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;5H,6H2,1-4H3,(H,13,14);3*1H4;6*1H2/b31-16+;28-12+;;7-5+;;;;;;;;;/t27-,28-;24-,25-;21-,23-;;;;;;;;;;/m000........../s1
• InChIKey: AJVUNKDANBOKBG-LPGPCGMYSA-N
• XLogP: 20.13
• TPSA: 296.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.48
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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 tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane?

The IUPAC name of tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane (CID 157137976) is tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane.

What is the SMILES notation for tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane?

The canonical SMILES for tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane is C.C.C.CN(C/C=C(/F)C(=O)O)C(=O)OC(C)(C)C.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C\CN(C)C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C\CNC.

What is the InChIKey of tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane?

The InChIKey is AJVUNKDANBOKBG-LPGPCGMYSA-N. The full InChI is InChI=1S/C39H48ClFN8O4.C34H40ClFN8O2.C30H35ClN6O.C10H16FNO4.3CH4.6H2S/c1-39(2,3)53-38(51)46(6)18-16-31(41)36(50)49-21-20-48(23-28(49)22-42-4)35-29-15-19-47(33-14-8-11-26-10-7-13-30(40)34(26)33)24-32(29)43-37(44-35)52-25-27-12-9-17-45(27)5;1-37-14-12-28(36)33(45)44-18-17-43(20-25(44)19-38-2)32-26-13-16-42(30-11-5-8-23-7-4-10-27(35)31(23)30)21-29(26)39-34(40-32)46-22-24-9-6-15-41(24)3;1-32-17-21-7-5-15-37(18-21)29-24-13-16-36(27-12-4-9-22-8-3-11-25(31)28(22)27)19-26(24)33-30(34-29)38-20-23-10-6-14-35(23)2;1-10(2,3)16-9(15)12(4)6-5-7(11)8(13)14;;;;;;;;;/h7-8,10-11,13-14,16,27-28H,9,12,15,17-25H2,1-3,5-6H3;4-5,7-8,10-12,24-25,37H,6,9,13-22H2,1,3H3;3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;5H,6H2,1-4H3,(H,13,14);3*1H4;6*1H2/b31-16+;28-12+;;7-5+;;;;;;;;;/t27-,28-;24-,25-;21-,23-;;;;;;;;;;/m000........../s1.

What are the key properties of tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane?

tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane has a molecular weight of 2411.48 g/mol, XLogP of 20.13, 27 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-[(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]-3-fluoro-4-oxobut-2-enyl]-N-methylcarbamate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(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]-2-fluoro-4-(methylamino)but-2-en-1-one;(E)-2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid;methane;sulfane is sourced from PubChem (CID 157137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).