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

C116H129Cl3N36O25 — CID 167565880

About 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

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 (PubChem CID 167565880) has the molecular formula C116H129Cl3N36O25 and a molecular weight of 2533.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167565880
• Molecular Formula: C116H129Cl3N36O25
• Molecular Weight: 2533.89 g/mol
• Exact Mass: 2530.90
• IUPAC Name: 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
• SMILES: CO.COC(=O)c1cc(C)cc(-n2cnc(N)c2)c1.COC(=O)c1cc(C)cc(-n2cnc([N+](=O)[O-])c2)c1.COC(=O)c1cc(C)cc(N)c1.COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.COc1cc(C(=O)N2CCC[C@H]2CO)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.[H][H]
• InChI: InChI=1S/C27H32N8O4.C23H25N7O4.C18H15ClN6O3.C12H11N3O4.C12H13N3O2.C9H11NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c1-39-22-12-18(26(38)33-8-2-5-19(33)15-36)11-21(13-22)32-14-24(28-17-32)29-25-23-7-4-10-35(23)31-27(30-25)34-9-3-6-20(34)16-37;1-33-18-10-15(22(32)34-2)9-17(11-18)28-12-20(24-14-28)25-21-19-6-4-8-30(19)27-23(26-21)29-7-3-5-16(29)13-31;1-27-13-7-11(17(26)28-2)6-12(8-13)24-9-15(20-10-24)21-16-14-4-3-5-25(14)23-18(19)22-16;1-8-3-9(12(16)19-2)5-10(4-8)14-6-11(13-7-14)15(17)18;1-8-3-9(12(16)17-2)5-10(4-8)15-6-11(13)14-7-15;1-6-3-7(9(11)12-2)5-8(10)4-6;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;/h4,7,10-14,17,19-20,36-37H,2-3,5-6,8-9,15-16H2,1H3,(H,29,30,31);4,6,8-12,14,16,31H,3,5,7,13H2,1-2H3,(H,25,26,27);3-10H,1-2H3,(H,21,22,23);3-7H,1-2H3;3-7H,13H2,1-2H3;3-5H,10H2,1-2H3;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t19-,20-;16-;;;;;;5-;;;/m00.....0.../s1
• InChIKey: FGTZEMPSZINWEJ-LPASFZRLSA-N
• XLogP: 13.99
• TPSA: 744.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 57
• Rotatable Bonds: 29
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2533.89
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CO.COC(=O)c1cc(C)cc(-n2cnc(N)c2)c1.COC(=O)c1cc(C)cc(-n2cnc([N+](=O)[O-])c2)c1.COC(=O)c1cc(C)cc(N)c1.COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.COc1cc(C(=O)N2CCC[C@H]2CO)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC[C@@H]1CCCN1.[H][H].

What is the InChIKey of 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?

The InChIKey is FGTZEMPSZINWEJ-LPASFZRLSA-N. The full InChI is InChI=1S/C27H32N8O4.C23H25N7O4.C18H15ClN6O3.C12H11N3O4.C12H13N3O2.C9H11NO2.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.H2/c1-39-22-12-18(26(38)33-8-2-5-19(33)15-36)11-21(13-22)32-14-24(28-17-32)29-25-23-7-4-10-35(23)31-27(30-25)34-9-3-6-20(34)16-37;1-33-18-10-15(22(32)34-2)9-17(11-18)28-12-20(24-14-28)25-21-19-6-4-8-30(19)27-23(26-21)29-7-3-5-16(29)13-31;1-27-13-7-11(17(26)28-2)6-12(8-13)24-9-15(20-10-24)21-16-14-4-3-5-25(14)23-18(19)22-16;1-8-3-9(12(16)19-2)5-10(4-8)14-6-11(13-7-14)15(17)18;1-8-3-9(12(16)17-2)5-10(4-8)15-6-11(13)14-7-15;1-6-3-7(9(11)12-2)5-8(10)4-6;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;/h4,7,10-14,17,19-20,36-37H,2-3,5-6,8-9,15-16H2,1H3,(H,29,30,31);4,6,8-12,14,16,31H,3,5,7,13H2,1-2H3,(H,25,26,27);3-10H,1-2H3,(H,21,22,23);3-7H,1-2H3;3-7H,13H2,1-2H3;3-5H,10H2,1-2H3;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H/t19-,20-;16-;;;;;;5-;;;/m00.....0.../s1.

What are the key properties of 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?

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 has a molecular weight of 2533.89 g/mol, XLogP of 13.99, 29 rotatable bonds, 11 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167565880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).