bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

C107H151Br3Cl4F11N21O13S7 — CID 160902073

About bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (PubChem CID 160902073) has the molecular formula C107H151Br3Cl4F11N21O13S7 and a molecular weight of 2754.49 g/mol. Its IUPAC name is bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

Molecular Properties

• Compound Name: bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• PubChem CID: 160902073
• Molecular Formula: C107H151Br3Cl4F11N21O13S7
• Molecular Weight: 2754.49 g/mol
• Exact Mass: 2747.60
• IUPAC Name: bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• SMILES: C.CN1CCC[C@H]1CO.FC1(F)CCNC1.O=C(Cl)/C=C/CBr.O=C(O)/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.C4H4BrClO.2C4H5BrO2.C4H7F2N.CH4.6H2S/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;5-4(6)1-2-7-3-4;;;;;;;/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;1-2H,3H2;2*1-2H,3H2,(H,6,7);7H,1-3H2;1H4;6*1H2/b;;;;3*2-1+;;;;;;;;/t20-,21-;18-,19-;16-,40?;6-;;;;;;;;;;;/m0000.........../s1
• InChIKey: SPQFYPSSIAYERY-SZDCCNIYSA-N
• XLogP: 21.39
• TPSA: 338.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2754.49
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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 bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The IUPAC name of bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (CID 160902073) is bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

What is the SMILES notation for bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The canonical SMILES for bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is C.CN1CCC[C@H]1CO.FC1(F)CCNC1.O=C(Cl)/C=C/CBr.O=C(O)/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 bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The InChIKey is SPQFYPSSIAYERY-SZDCCNIYSA-N. The full InChI is InChI=1S/C31H39ClF3N7O3.C27H32ClF3N6O.C26H30ClF3N6O3S.C6H13NO.C4H4BrClO.2C4H5BrO2.C4H7F2N.CH4.6H2S/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;5-4(6)1-2-7-3-4;;;;;;;/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;1-2H,3H2;2*1-2H,3H2,(H,6,7);7H,1-3H2;1H4;6*1H2/b;;;;3*2-1+;;;;;;;;/t20-,21-;18-,19-;16-,40?;6-;;;;;;;;;;;/m0000.........../s1.

What are the key properties of bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane has a molecular weight of 2754.49 g/mol, XLogP of 21.39, 23 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-4-bromobut-2-enoic acid);(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;3,3-difluoropyrrolidine;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is sourced from PubChem (CID 160902073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).