(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane

C150H206Br2ClF9N28O9S9 — CID 159527895

About (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane (PubChem CID 159527895) has the molecular formula C150H206Br2ClF9N28O9S9 and a molecular weight of 3200.33 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane
• PubChem CID: 159527895
• Molecular Formula: C150H206Br2ClF9N28O9S9
• Molecular Weight: 3200.33 g/mol
• Exact Mass: 3195.19
• IUPAC Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane
• SMILES: C.CCC[C@H](C)CC#N.CCN(C(=O)/C=C/CBr)[C@H](C)CC#N.CCN(CC(=O)c1ccccc1)[C@H](C)CC#N.CCN(CC(=O)c1ccccc1)[C@H](C)CC#N.CN1CC(F)(F)C[C@H]1CO.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.FC1CNC1.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.S.S
• InChI: InChI=1S/3C24H27F2N5O.C19H20N4OS.2C14H18N2O.C10H15BrN2O.C7H13N.C6H11F2NO.C4H4BrClO.C3H6FN.CH4.8H2S/c3*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;2*1-3-16(12(2)9-10-15)11-14(17)13-7-5-4-6-8-13;1-3-13(9(2)6-8-12)10(14)5-4-7-11;1-3-4-7(2)5-6-8;1-9-4-6(7,8)2-5(9)3-10;5-3-1-2-4(6)7;4-3-1-5-2-3;;;;;;;;;/h3*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);3-8H,9-11H2,1-2H3,(H2,20,21,22);2*4-8,12H,3,9,11H2,1-2H3;4-5,9H,3,6-7H2,1-2H3;7H,3-5H2,1-2H3;5,10H,2-4H2,1H3;1-2H,3H2;3,5H,1-2H2;1H4;8*1H2/b;;;;;;5-4+;;;2-1+;;;;;;;;;;/t3*17-;;2*12-;9-;7-;5-;;;;;;;;;;;/m000.11100.........../s1
• InChIKey: MCPOQXHGLVMTSY-CBWQEIIHSA-N
• XLogP: 27.12
• TPSA: 483.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 37
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3200.33
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane (CID 159527895) is (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane.

What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane is C.CCC[C@H](C)CC#N.CCN(C(=O)/C=C/CBr)[C@H](C)CC#N.CCN(CC(=O)c1ccccc1)[C@H](C)CC#N.CCN(CC(=O)c1ccccc1)[C@H](C)CC#N.CN1CC(F)(F)C[C@H]1CO.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(S(C)=O)nc4C3)c12.FC1CNC1.O=C(Cl)/C=C/CBr.S.S.S.S.S.S.S.S.

What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

The InChIKey is MCPOQXHGLVMTSY-CBWQEIIHSA-N. The full InChI is InChI=1S/3C24H27F2N5O.C19H20N4OS.2C14H18N2O.C10H15BrN2O.C7H13N.C6H11F2NO.C4H4BrClO.C3H6FN.CH4.8H2S/c3*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-12-5-3-6-13-7-4-8-16(17(12)13)23-10-9-14-15(11-23)21-19(25(2)24)22-18(14)20;2*1-3-16(12(2)9-10-15)11-14(17)13-7-5-4-6-8-13;1-3-13(9(2)6-8-12)10(14)5-4-7-11;1-3-4-7(2)5-6-8;1-9-4-6(7,8)2-5(9)3-10;5-3-1-2-4(6)7;4-3-1-5-2-3;;;;;;;;;/h3*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);3-8H,9-11H2,1-2H3,(H2,20,21,22);2*4-8,12H,3,9,11H2,1-2H3;4-5,9H,3,6-7H2,1-2H3;7H,3-5H2,1-2H3;5,10H,2-4H2,1H3;1-2H,3H2;3,5H,1-2H2;1H4;8*1H2/b;;;;;;5-4+;;;2-1+;;;;;;;;;;/t3*17-;;2*12-;9-;7-;5-;;;;;;;;;;;/m000.11100.........../s1.

What are the key properties of (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane?

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane has a molecular weight of 3200.33 g/mol, XLogP of 27.12, 37 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol;tris(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);bis((3R)-3-[ethyl(phenacyl)amino]butanenitrile);3-fluoroazetidine;methane;(3S)-3-methylhexanenitrile;7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;sulfane is sourced from PubChem (CID 159527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).