(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride

C110H147Br2Cl2F2N21O6S6 — CID 160510628

About (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride (PubChem CID 160510628) has the molecular formula C110H147Br2Cl2F2N21O6S6 and a molecular weight of 2320.64 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride
• PubChem CID: 160510628
• Molecular Formula: C110H147Br2Cl2F2N21O6S6
• Molecular Weight: 2320.64 g/mol
• Exact Mass: 2315.79
• IUPAC Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride
• SMILES: Cl.FC1CNC1.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCC1C(=O)/C=C/CBr.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1
• InChI: InChI=1S/C37H45FN8O2.C35H41BrN6O2.C31H38N6O.C4H4BrClO.C3H6FN.ClH.6H2S/c1-26-8-4-9-27-10-5-12-33(35(26)27)44-17-14-31-32(24-44)40-37(48-25-29-11-6-15-42(29)3)41-36(31)45-18-19-46(30(23-45)20-39-2)34(47)13-7-16-43-21-28(38)22-43;1-24-8-4-9-25-10-5-12-31(33(24)25)41-18-15-29-30(22-41)38-35(44-23-27-11-7-17-40(27)3)39-34(29)42-19-14-28(26(21-42)20-37-2)32(43)13-6-16-36;1-22-8-4-10-24-11-5-13-28(29(22)24)36-17-14-26-27(20-36)33-31(38-21-25-12-7-15-35(25)3)34-30(26)37-16-6-9-23(19-37)18-32-2;5-3-1-2-4(6)7;4-3-1-5-2-3;;;;;;;/h4-5,7-10,12-13,28-30H,6,11,14-25H2,1,3H3;4-6,8-10,12-13,26-28H,7,11,14-23H2,1,3H3;4-5,8,10-11,13,23,25H,6-7,9,12,14-21H2,1,3H3;1-2H,3H2;3,5H,1-2H2;1H;6*1H2/b13-7+;13-6+;;2-1+;;;;;;;;/t29-,30-;26-,27-,28?;23-,25-;;;;;;;;;/m000........./s1
• InChIKey: KDNNLJMZNMYAQB-BFDBVAHESA-N
• XLogP: 17.82
• TPSA: 216.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.64
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride?

The IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride (CID 160510628) is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride.

What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride?

The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride is Cl.FC1CNC1.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCC1C(=O)/C=C/CBr.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1.

What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride?

The InChIKey is KDNNLJMZNMYAQB-BFDBVAHESA-N. The full InChI is InChI=1S/C37H45FN8O2.C35H41BrN6O2.C31H38N6O.C4H4BrClO.C3H6FN.ClH.6H2S/c1-26-8-4-9-27-10-5-12-33(35(26)27)44-17-14-31-32(24-44)40-37(48-25-29-11-6-15-42(29)3)41-36(31)45-18-19-46(30(23-45)20-39-2)34(47)13-7-16-43-21-28(38)22-43;1-24-8-4-9-25-10-5-12-31(33(24)25)41-18-15-29-30(22-41)38-35(44-23-27-11-7-17-40(27)3)39-34(29)42-19-14-28(26(21-42)20-37-2)32(43)13-6-16-36;1-22-8-4-10-24-11-5-13-28(29(22)24)36-17-14-26-27(20-36)33-31(38-21-25-12-7-15-35(25)3)34-30(26)37-16-6-9-23(19-37)18-32-2;5-3-1-2-4(6)7;4-3-1-5-2-3;;;;;;;/h4-5,7-10,12-13,28-30H,6,11,14-25H2,1,3H3;4-6,8-10,12-13,26-28H,7,11,14-23H2,1,3H3;4-5,8,10-11,13,23,25H,6-7,9,12,14-21H2,1,3H3;1-2H,3H2;3,5H,1-2H2;1H;6*1H2/b13-7+;13-6+;;2-1+;;;;;;;;/t29-,30-;26-,27-,28?;23-,25-;;;;;;;;;/m000........./s1.

What are the key properties of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride?

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride has a molecular weight of 2320.64 g/mol, XLogP of 17.82, 26 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-1-[(3R)-3-(isocyanomethyl)-1-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]but-2-en-1-one;3-fluoroazetidine;(E)-4-(3-fluoroazetidin-1-yl)-1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;sulfane;hydrochloride is sourced from PubChem (CID 160510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).