(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine

C116H153Br4Cl5F6N22O9S6 — CID 158844531

About (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine (PubChem CID 158844531) has the molecular formula C116H153Br4Cl5F6N22O9S6 and a molecular weight of 2802.92 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine
• PubChem CID: 158844531
• Molecular Formula: C116H153Br4Cl5F6N22O9S6
• Molecular Weight: 2802.92 g/mol
• Exact Mass: 2794.56
• IUPAC Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine
• SMILES: C.C.CNCC(F)(F)F.O=C(Cl)/C=C/CBr.O=C(Cl)/C=C/CBr.O=C(O)/C=C/CBr.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=C/CBr.[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.C33H37BrClN7O2.C30H35ClN6O.2C4H4BrClO.C4H5BrO2.C3H6F3N.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;1-36-19-25-20-41(17-18-42(25)30(43)12-5-14-34)32-26-13-16-40(29-11-4-8-23-7-3-10-27(35)31(23)29)21-28(26)37-33(38-32)44-22-24-9-6-15-39(24)2;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;3*5-3-1-2-4(6)7;1-7-2-3(4,5)6;;;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-5,7-8,10-12,24-25H,6,9,13-22H2,2H3;3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);7H,2H2,1H3;2*1H4;6*1H2/b13-7+;12-5+;;3*2-1+;;;;;;;;;/t26-,27-;24-,25-;21-,23-;;;;;;;;;;;;/m000............/s1
• InChIKey: IYQSBEHLWGIWRG-HOXDYGNYSA-N
• XLogP: 23.11
• TPSA: 274.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2802.92
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine?

The IUPAC name of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine (CID 158844531) is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine is C.C.CNCC(F)(F)F.O=C(Cl)/C=C/CBr.O=C(Cl)/C=C/CBr.O=C(O)/C=C/CBr.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=C/CBr.[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)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine?

The InChIKey is IYQSBEHLWGIWRG-HOXDYGNYSA-N. The full InChI is InChI=1S/C36H42ClF3N8O2.C33H37BrClN7O2.C30H35ClN6O.2C4H4BrClO.C4H5BrO2.C3H6F3N.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;1-36-19-25-20-41(17-18-42(25)30(43)12-5-14-34)32-26-13-16-40(29-11-4-8-23-7-3-10-27(35)31(23)29)21-28(26)37-33(38-32)44-22-24-9-6-15-39(24)2;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;3*5-3-1-2-4(6)7;1-7-2-3(4,5)6;;;;;;;;/h4-5,7-9,11-13,26-27H,6,10,14-24H2,2-3H3;3-5,7-8,10-12,24-25H,6,9,13-22H2,2H3;3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);7H,2H2,1H3;2*1H4;6*1H2/b13-7+;12-5+;;3*2-1+;;;;;;;;;/t26-,27-;24-,25-;21-,23-;;;;;;;;;;;;/m000............/s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine?

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine has a molecular weight of 2802.92 g/mol, XLogP of 23.11, 31 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);(E)-4-bromo-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]but-2-en-1-one;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]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-en-1-one;methane;sulfane;2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 158844531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).