(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

C105H151Br3Cl5F9N20O12S7 — CID 159983717

About (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (PubChem CID 159983717) has the molecular formula C105H151Br3Cl5F9N20O12S7 and a molecular weight of 2697.92 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• PubChem CID: 159983717
• Molecular Formula: C105H151Br3Cl5F9N20O12S7
• Molecular Weight: 2697.92 g/mol
• Exact Mass: 2690.57
• IUPAC Name: (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• SMILES: C.C.C.CN1CCC[C@H]1CO.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(c2cccc(Cl)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H39ClF3N7O3.C27H32ClF3N6O.C26H30ClF3N6O3S.C6H13NO.2C4H4BrClO.C4H5BrO2.3CH4.6H2S/c1-30(2,3)45-29(43)42-15-14-41(17-21(42)16-36-4)27-22-11-13-40(25-10-6-9-23(32)26(25)31(33,34)35)18-24(22)37-28(38-27)44-19-20-8-7-12-39(20)5;1-32-14-18-6-4-12-37(15-18)25-20-10-13-36(23-9-3-8-21(28)24(23)27(29,30)31)16-22(20)33-26(34-25)38-17-19-7-5-11-35(19)2;1-25(2,3)39-24(37)36-12-11-35(14-16(36)13-31-4)22-17-9-10-34(15-19(17)32-23(33-22)40(5)38)20-8-6-7-18(27)21(20)26(28,29)30;1-7-4-2-3-6(7)5-8;3*5-3-1-2-4(6)7;;;;;;;;;/h6,9-10,20-21H,7-8,11-19H2,1-3,5H3;3,8-9,18-19H,4-7,10-17H2,2H3;6-8,16H,9-15H2,1-3,5H3;6,8H,2-5H2,1H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);3*1H4;6*1H2/b;;;;3*2-1+;;;;;;;;;/t20-,21-;18-,19-;16-,40?;6-;;;;;;;;;;;;/m0000............/s1
• InChIKey: OGBHWMJCFQUOMV-FYNXLWQHSA-N
• XLogP: 22.73
• TPSA: 305.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2697.92
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The IUPAC name of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (CID 159983717) is (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is C.C.C.CN1CCC[C@H]1CO.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(c2cccc(Cl)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The InChIKey is OGBHWMJCFQUOMV-FYNXLWQHSA-N. The full InChI is InChI=1S/C31H39ClF3N7O3.C27H32ClF3N6O.C26H30ClF3N6O3S.C6H13NO.2C4H4BrClO.C4H5BrO2.3CH4.6H2S/c1-30(2,3)45-29(43)42-15-14-41(17-21(42)16-36-4)27-22-11-13-40(25-10-6-9-23(32)26(25)31(33,34)35)18-24(22)37-28(38-27)44-19-20-8-7-12-39(20)5;1-32-14-18-6-4-12-37(15-18)25-20-10-13-36(23-9-3-8-21(28)24(23)27(29,30)31)16-22(20)33-26(34-25)38-17-19-7-5-11-35(19)2;1-25(2,3)39-24(37)36-12-11-35(14-16(36)13-31-4)22-17-9-10-34(15-19(17)32-23(33-22)40(5)38)20-8-6-7-18(27)21(20)26(28,29)30;1-7-4-2-3-6(7)5-8;3*5-3-1-2-4(6)7;;;;;;;;;/h6,9-10,20-21H,7-8,11-19H2,1-3,5H3;3,8-9,18-19H,4-7,10-17H2,2H3;6-8,16H,9-15H2,1-3,5H3;6,8H,2-5H2,1H3;2*1-2H,3H2;1-2H,3H2,(H,6,7);3*1H4;6*1H2/b;;;;3*2-1+;;;;;;;;;/t20-,21-;18-,19-;16-,40?;6-;;;;;;;;;;;;/m0000............/s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

(E)-4-bromobut-2-enoic acid;bis((E)-4-bromobut-2-enoyl chloride);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane has a molecular weight of 2697.92 g/mol, XLogP of 22.73, 23 rotatable bonds, 2 hydrogen bond donors, and 26 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);tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is sourced from PubChem (CID 159983717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).