5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol

C105H114Cl3N35O27 — CID 167624979

IUPAC5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol
SMILESCNC(=O)c1cc(-n2cnc(N)c2)ccc1CO.CNC(=O)c1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)ccc1CO.CNC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1CO.CNC(=O)c1cc(N)ccc1CO.CNC(=O)c1cc([N+](=O)[O-])ccc1CO.CO.Clc1nc(Cl)c2cccn2n1.O=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21.O=C1OCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.[H][H].[H][H]
InChIInChI=1S/C22H21N7O3.C18H16ClN7O2.C12H12N4O4.C12H14N4O2.C9H10N2O4.C9H12N2O2.C8H5NO4.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.2H2/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15;1-20-17(28)13-7-12(5-4-11(13)9-27)25-8-15(21-10-25)22-16-14-3-2-6-26(14)24-18(19)23-16;1-13-12(18)10-4-9(3-2-8(10)6-17)15-5-11(14-7-15)16(19)20;1-14-12(18)10-4-9(3-2-8(10)6-17)16-5-11(13)15-7-16;1-10-9(13)8-4-7(11(14)15)3-2-6(8)5-12;1-11-9(13)8-4-7(10)3-2-6(8)5-12;10-8-7-3-6(9(11)12)2-1-5(7)4-13-8;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26);2-8,10,27H,9H2,1H3,(H,20,28)(H,22,23,24);2-5,7,17H,6H2,1H3,(H,13,18);2-5,7,17H,6,13H2,1H3,(H,14,18);2-4,12H,5H2,1H3,(H,10,13);2-4,12H,5,10H2,1H3,(H,11,13);1-3H,4H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;2*1H/t16-;;;;;;;;5-;;;;/m0.......0..../s1
InChIKeyMZBHUYSSACYPHX-CYEQQHNISA-N
MW2404.64 g/mol
LogP8.92
Rot. Bonds26

About 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol

5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167624979) has the molecular formula C105H114Cl3N35O27 and a molecular weight of 2404.64 g/mol. Its IUPAC name is 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167624979
Molecular FormulaC105H114Cl3N35O27
Molecular Weight2404.64 g/mol
Exact Mass2401.77
IUPAC Name5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol
SMILESCNC(=O)c1cc(-n2cnc(N)c2)ccc1CO.CNC(=O)c1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)ccc1CO.CNC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1CO.CNC(=O)c1cc(N)ccc1CO.CNC(=O)c1cc([N+](=O)[O-])ccc1CO.CO.Clc1nc(Cl)c2cccn2n1.O=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21.O=C1OCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.[H][H].[H][H]
InChIInChI=1S/C22H21N7O3.C18H16ClN7O2.C12H12N4O4.C12H14N4O2.C9H10N2O4.C9H12N2O2.C8H5NO4.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.2H2/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15;1-20-17(28)13-7-12(5-4-11(13)9-27)25-8-15(21-10-25)22-16-14-3-2-6-26(14)24-18(19)23-16;1-13-12(18)10-4-9(3-2-8(10)6-17)15-5-11(14-7-15)16(19)20;1-14-12(18)10-4-9(3-2-8(10)6-17)16-5-11(13)15-7-16;1-10-9(13)8-4-7(11(14)15)3-2-6(8)5-12;1-11-9(13)8-4-7(10)3-2-6(8)5-12;10-8-7-3-6(9(11)12)2-1-5(7)4-13-8;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26);2-8,10,27H,9H2,1H3,(H,20,28)(H,22,23,24);2-5,7,17H,6H2,1H3,(H,13,18);2-5,7,17H,6,13H2,1H3,(H,14,18);2-4,12H,5H2,1H3,(H,10,13);2-4,12H,5,10H2,1H3,(H,11,13);1-3H,4H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;2*1H/t16-;;;;;;;;5-;;;;/m0.......0..../s1
InChIKeyMZBHUYSSACYPHX-CYEQQHNISA-N
XLogP8.92
TPSA846.68 Ų
H-Bond Donors18
H-Bond Acceptors52
Rotatable Bonds26
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.64
LogP ≤ 58.92
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;ethyl 4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;morpholine;morpholin-4-yl-[4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone;(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine;4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 165091816
2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone;methanol;methyl 3-(4-aminoimidazol-1-yl)-5-methylbenzoate;methyl 3-amino-5-methylbenzoate;methyl 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoate;methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate;methyl 3-methyl-5-(4-nitroimidazol-1-yl)benzoate;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
CID 167565880
[3-(4-aminoimidazol-1-yl)phenyl]methanol;(3-aminophenyl)methanol;[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[3-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[3-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol
CID 167603436
[4-(4-aminoimidazol-1-yl)phenyl]methanol;(4-aminophenyl)methanol;[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[(2S)-1-[4-[[1-[4-(hydroxymethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;methanol;molecular hydrogen;[4-(4-nitroimidazol-1-yl)phenyl]methanol;[(2S)-pyrrolidin-2-yl]methanol
CID 167620746
3-(4-aminoimidazol-1-yl)-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol
CID 167642612

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol (CID 167624979) is 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol is CNC(=O)c1cc(-n2cnc(N)c2)ccc1CO.CNC(=O)c1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)ccc1CO.CNC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1CO.CNC(=O)c1cc(N)ccc1CO.CNC(=O)c1cc([N+](=O)[O-])ccc1CO.CO.Clc1nc(Cl)c2cccn2n1.O=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21.O=C1OCc2ccc([N+](=O)[O-])cc21.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.[H][H].[H][H].
What is the InChIKey of 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is MZBHUYSSACYPHX-CYEQQHNISA-N. The full InChI is InChI=1S/C22H21N7O3.C18H16ClN7O2.C12H12N4O4.C12H14N4O2.C9H10N2O4.C9H12N2O2.C8H5NO4.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.2H2/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15;1-20-17(28)13-7-12(5-4-11(13)9-27)25-8-15(21-10-25)22-16-14-3-2-6-26(14)24-18(19)23-16;1-13-12(18)10-4-9(3-2-8(10)6-17)15-5-11(14-7-15)16(19)20;1-14-12(18)10-4-9(3-2-8(10)6-17)16-5-11(13)15-7-16;1-10-9(13)8-4-7(11(14)15)3-2-6(8)5-12;1-11-9(13)8-4-7(10)3-2-6(8)5-12;10-8-7-3-6(9(11)12)2-1-5(7)4-13-8;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26);2-8,10,27H,9H2,1H3,(H,20,28)(H,22,23,24);2-5,7,17H,6H2,1H3,(H,13,18);2-5,7,17H,6,13H2,1H3,(H,14,18);2-4,12H,5H2,1H3,(H,10,13);2-4,12H,5,10H2,1H3,(H,11,13);1-3H,4H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;2*1H/t16-;;;;;;;;5-;;;;/m0.......0..../s1.
What are the key properties of 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol?
5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 2404.64 g/mol, XLogP of 8.92, 26 rotatable bonds, 18 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(hydroxymethyl)-N-methylbenzamide;5-(4-aminoimidazol-1-yl)-2-(hydroxymethyl)-N-methylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-(hydroxymethyl)-N-methylbenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-(hydroxymethyl)-N-methyl-5-nitrobenzamide;2-(hydroxymethyl)-N-methyl-5-(4-nitroimidazol-1-yl)benzamide;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one;methanol;molecular hydrogen;6-nitro-3H-2-benzofuran-1-one;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167624979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).