(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride

C112H148Br3Cl6F2N21O8S6 — CID 157138285

About (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride (PubChem CID 157138285) has the molecular formula C112H148Br3Cl6F2N21O8S6 and a molecular weight of 2599.38 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride
• PubChem CID: 157138285
• Molecular Formula: C112H148Br3Cl6F2N21O8S6
• Molecular Weight: 2599.38 g/mol
• Exact Mass: 2591.58
• IUPAC Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride
• SMILES: C.Cl.FC1CNC1.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]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/CN1CC(F)C1
• InChI: InChI=1S/C36H42ClFN8O2.2C30H35ClN6O.2C4H4BrClO.C4H5BrO2.C3H6FN.CH4.ClH.6H2S/c1-39-19-28-22-45(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;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;4-3-1-5-2-3;;;;;;;;/h3-4,6-8,10-12,26-28H,5,9,13-24H2,2H3;2*3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);3,5H,1-2H2;1H4;1H;6*1H2/b12-6+;;;3*2-1+;;;;;;;;;/t27-,28-;2*21-,23-;;;;;;;;;;;;/m000............/s1
• InChIKey: JXLPWJOLYPSOJH-GFSKDYGUSA-N
• XLogP: 21.46
• TPSA: 254.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.38
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride?

The IUPAC name of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride (CID 157138285) is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride is C.Cl.FC1CNC1.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]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/CN1CC(F)C1.

What is the InChIKey of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride?

The InChIKey is JXLPWJOLYPSOJH-GFSKDYGUSA-N. The full InChI is InChI=1S/C36H42ClFN8O2.2C30H35ClN6O.2C4H4BrClO.C4H5BrO2.C3H6FN.CH4.ClH.6H2S/c1-39-19-28-22-45(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;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;4-3-1-5-2-3;;;;;;;;/h3-4,6-8,10-12,26-28H,5,9,13-24H2,2H3;2*3-4,8-9,11-12,21,23H,5-7,10,13-20H2,2H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);3,5H,1-2H2;1H4;1H;6*1H2/b12-6+;;;3*2-1+;;;;;;;;;/t27-,28-;2*21-,23-;;;;;;;;;;;;/m000............/s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride?

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride has a molecular weight of 2599.38 g/mol, XLogP of 21.46, 27 rotatable bonds, 2 hydrogen bond donors, and 24 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);bis(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-(3-fluoroazetidin-1-yl)but-2-en-1-one;3-fluoroazetidine;methane;sulfane;hydrochloride is sourced from PubChem (CID 157138285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).