acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide

C199H315Br2Cl2F3N44O14 — CID 165074662

IUPACacetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide
SMILESBr.C.C.C.C.C.CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)nc(N3CCC(N)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(C3CCC(NC(=O)OCc4ccccc4)CC3)nc12.CC1CCN(c2nc(Cl)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCNCC4)c3)n3ncc(C(C)C)c3n2)CC1.NCc1cccc(N)c1.O=C(Cl)/C=C/CBr.O=C(O)C1CCCCCC1.O=CC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C35H50N8O2.C34H49N9O2.C30H42N6O.C29H35N7O2.C29H41N7O.C14H20ClN5.C8H14O2.C7H10N2.C4H4BrClO.C2HF3O.C2H4O2.5CH4.BrH.12H2/c1-25(2)30-24-37-43-33(30)38-35(42-18-13-26(3)14-19-42)39-34(43)36-23-28-10-6-9-27(21-28)22-31(44)29-11-7-17-41(20-15-29)32(45)12-8-16-40(4)5;1-24(2)29-23-37-43-32(29)38-34(42-18-13-28(35)14-19-42)39-33(43)36-22-26-9-5-8-25(20-26)21-30(44)27-10-6-16-41(17-12-27)31(45)11-7-15-40(3)4;1-21(2)26-20-32-36-28(26)33-30(35-15-13-22(3)14-16-35)34-29(36)31-19-24-10-8-9-23(17-24)18-27(37)25-11-6-4-5-7-12-25;1-19(2)25-17-32-36-27(25)34-26(35-28(36)31-16-21-9-6-10-23(30)15-21)22-11-13-24(14-12-22)33-29(37)38-18-20-7-4-3-5-8-20;1-20(2)25-19-32-36-27(25)33-29(35-14-10-21(3)11-15-35)34-28(36)31-18-23-7-4-6-22(16-23)17-26(37)24-8-5-12-30-13-9-24;1-9(2)11-8-16-20-12(11)17-14(18-13(20)15)19-6-4-10(3)5-7-19;9-8(10)7-5-3-1-2-4-6-7;8-5-6-2-1-3-7(9)4-6;5-3-1-2-4(6)7;3-2(4,5)1-6;1-2(3)4;;;;;;;;;;;;;;;;;;/h6,8-10,12,21,24-26,29H,7,11,13-20,22-23H2,1-5H3,(H,36,38,39);5,7-9,11,20,23-24,27-28H,6,10,12-19,21-22,35H2,1-4H3,(H,36,38,39);8-10,17,20-22,25H,4-7,11-16,18-19H2,1-3H3,(H,31,33,34);3-10,15,17,19,22,24H,11-14,16,18,30H2,1-2H3,(H,33,37)(H,31,34,35);4,6-7,16,19-21,24,30H,5,8-15,17-18H2,1-3H3,(H,31,33,34);8-10H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1-4H,5,8-9H2;1-2H,3H2;1H;1H3,(H,3,4);5*1H4;13*1H/b12-8+;11-7+;;;;;;;2-1+;;;;;;;;;;;;;;;;;;;;
InChIKeyUPRFFUBXMGPCGM-BHVHYIMOSA-N
MW3835.71 g/mol
LogP39.93
Rot. Bonds52

About acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide

acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide (PubChem CID 165074662) has the molecular formula C199H315Br2Cl2F3N44O14 and a molecular weight of 3835.71 g/mol. Its IUPAC name is acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide.

Molecular Properties

Compound Nameacetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide
PubChem CID165074662
Molecular FormulaC199H315Br2Cl2F3N44O14
Molecular Weight3835.71 g/mol
Exact Mass3830.30
IUPAC Nameacetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide
SMILESBr.C.C.C.C.C.CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)nc(N3CCC(N)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(C3CCC(NC(=O)OCc4ccccc4)CC3)nc12.CC1CCN(c2nc(Cl)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCNCC4)c3)n3ncc(C(C)C)c3n2)CC1.NCc1cccc(N)c1.O=C(Cl)/C=C/CBr.O=C(O)C1CCCCCC1.O=CC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C35H50N8O2.C34H49N9O2.C30H42N6O.C29H35N7O2.C29H41N7O.C14H20ClN5.C8H14O2.C7H10N2.C4H4BrClO.C2HF3O.C2H4O2.5CH4.BrH.12H2/c1-25(2)30-24-37-43-33(30)38-35(42-18-13-26(3)14-19-42)39-34(43)36-23-28-10-6-9-27(21-28)22-31(44)29-11-7-17-41(20-15-29)32(45)12-8-16-40(4)5;1-24(2)29-23-37-43-32(29)38-34(42-18-13-28(35)14-19-42)39-33(43)36-22-26-9-5-8-25(20-26)21-30(44)27-10-6-16-41(17-12-27)31(45)11-7-15-40(3)4;1-21(2)26-20-32-36-28(26)33-30(35-15-13-22(3)14-16-35)34-29(36)31-19-24-10-8-9-23(17-24)18-27(37)25-11-6-4-5-7-12-25;1-19(2)25-17-32-36-27(25)34-26(35-28(36)31-16-21-9-6-10-23(30)15-21)22-11-13-24(14-12-22)33-29(37)38-18-20-7-4-3-5-8-20;1-20(2)25-19-32-36-27(25)33-29(35-14-10-21(3)11-15-35)34-28(36)31-18-23-7-4-6-22(16-23)17-26(37)24-8-5-12-30-13-9-24;1-9(2)11-8-16-20-12(11)17-14(18-13(20)15)19-6-4-10(3)5-7-19;9-8(10)7-5-3-1-2-4-6-7;8-5-6-2-1-3-7(9)4-6;5-3-1-2-4(6)7;3-2(4,5)1-6;1-2(3)4;;;;;;;;;;;;;;;;;;/h6,8-10,12,21,24-26,29H,7,11,13-20,22-23H2,1-5H3,(H,36,38,39);5,7-9,11,20,23-24,27-28H,6,10,12-19,21-22,35H2,1-4H3,(H,36,38,39);8-10,17,20-22,25H,4-7,11-16,18-19H2,1-3H3,(H,31,33,34);3-10,15,17,19,22,24H,11-14,16,18,30H2,1-2H3,(H,33,37)(H,31,34,35);4,6-7,16,19-21,24,30H,5,8-15,17-18H2,1-3H3,(H,31,33,34);8-10H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1-4H,5,8-9H2;1-2H,3H2;1H;1H3,(H,3,4);5*1H4;13*1H/b12-8+;11-7+;;;;;;;2-1+;;;;;;;;;;;;;;;;;;;;
InChIKeyUPRFFUBXMGPCGM-BHVHYIMOSA-N
XLogP39.93
TPSA713.39 Ų
H-Bond Donors13
H-Bond Acceptors53
Rotatable Bonds52
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003835.71
LogP ≤ 539.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1053

Analyze acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide?
The IUPAC name of acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide (CID 165074662) is acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide.
What is the SMILES notation for acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide?
The canonical SMILES for acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide is Br.C.C.C.C.C.CC(=O)O.CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)nc(N3CCC(N)CC3)nc12.CC(C)c1cnn2c(NCc3cccc(N)c3)nc(C3CCC(NC(=O)OCc4ccccc4)CC3)nc12.CC1CCN(c2nc(Cl)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCCCC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)CC4)c3)n3ncc(C(C)C)c3n2)CC1.CC1CCN(c2nc(NCc3cccc(CC(=O)C4CCCNCC4)c3)n3ncc(C(C)C)c3n2)CC1.NCc1cccc(N)c1.O=C(Cl)/C=C/CBr.O=C(O)C1CCCCCC1.O=CC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide?
The InChIKey is UPRFFUBXMGPCGM-BHVHYIMOSA-N. The full InChI is InChI=1S/C35H50N8O2.C34H49N9O2.C30H42N6O.C29H35N7O2.C29H41N7O.C14H20ClN5.C8H14O2.C7H10N2.C4H4BrClO.C2HF3O.C2H4O2.5CH4.BrH.12H2/c1-25(2)30-24-37-43-33(30)38-35(42-18-13-26(3)14-19-42)39-34(43)36-23-28-10-6-9-27(21-28)22-31(44)29-11-7-17-41(20-15-29)32(45)12-8-16-40(4)5;1-24(2)29-23-37-43-32(29)38-34(42-18-13-28(35)14-19-42)39-33(43)36-22-26-9-5-8-25(20-26)21-30(44)27-10-6-16-41(17-12-27)31(45)11-7-15-40(3)4;1-21(2)26-20-32-36-28(26)33-30(35-15-13-22(3)14-16-35)34-29(36)31-19-24-10-8-9-23(17-24)18-27(37)25-11-6-4-5-7-12-25;1-19(2)25-17-32-36-27(25)34-26(35-28(36)31-16-21-9-6-10-23(30)15-21)22-11-13-24(14-12-22)33-29(37)38-18-20-7-4-3-5-8-20;1-20(2)25-19-32-36-27(25)33-29(35-14-10-21(3)11-15-35)34-28(36)31-18-23-7-4-6-22(16-23)17-26(37)24-8-5-12-30-13-9-24;1-9(2)11-8-16-20-12(11)17-14(18-13(20)15)19-6-4-10(3)5-7-19;9-8(10)7-5-3-1-2-4-6-7;8-5-6-2-1-3-7(9)4-6;5-3-1-2-4(6)7;3-2(4,5)1-6;1-2(3)4;;;;;;;;;;;;;;;;;;/h6,8-10,12,21,24-26,29H,7,11,13-20,22-23H2,1-5H3,(H,36,38,39);5,7-9,11,20,23-24,27-28H,6,10,12-19,21-22,35H2,1-4H3,(H,36,38,39);8-10,17,20-22,25H,4-7,11-16,18-19H2,1-3H3,(H,31,33,34);3-10,15,17,19,22,24H,11-14,16,18,30H2,1-2H3,(H,33,37)(H,31,34,35);4,6-7,16,19-21,24,30H,5,8-15,17-18H2,1-3H3,(H,31,33,34);8-10H,4-7H2,1-3H3;7H,1-6H2,(H,9,10);1-4H,5,8-9H2;1-2H,3H2;1H;1H3,(H,3,4);5*1H4;13*1H/b12-8+;11-7+;;;;;;;2-1+;;;;;;;;;;;;;;;;;;;;.
What are the key properties of acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide?
acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide has a molecular weight of 3835.71 g/mol, XLogP of 39.93, 52 rotatable bonds, 13 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(aminomethyl)aniline;(E)-1-[4-[2-[3-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]-4-(dimethylamino)but-2-en-1-one;1-(azepan-4-yl)-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;benzyl N-[4-[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]cyclohexyl]carbamate;(E)-4-bromobut-2-enoyl chloride;4-chloro-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;cycloheptanecarboxylic acid;1-cycloheptyl-2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;(E)-4-(dimethylamino)-1-[4-[2-[3-[[[2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]azepan-1-yl]but-2-en-1-one;methane;molecular hydrogen;2,2,2-trifluoroacetaldehyde;hydrobromide is sourced from PubChem (CID 165074662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).