5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol

C63H68Cl3N23O9 — CID 167607038

About 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167607038) has the molecular formula C63H68Cl3N23O9 and a molecular weight of 1397.75 g/mol. Its IUPAC name is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167607038
• Molecular Formula: C63H68Cl3N23O9
• Molecular Weight: 1397.75 g/mol
• Exact Mass: 1395.46
• IUPAC Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(N)=O)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(N)=O)c1O.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C22H24N8O4.C18H16ClN7O3.C12H14N4O.C6H3Cl2N3.C5H11NO/c1-34-17-9-14(8-15(19(17)32)20(23)33)28-10-18(24-12-28)25-21-16-5-3-7-30(16)27-22(26-21)29-6-2-4-13(29)11-31;1-28-13-7-10(6-11(16(20)27)15(13)29-2)25-8-14(21-9-25)22-17-12-4-3-5-26(12)24-18(19)23-17;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-10,12-13,31-32H,2,4,6,11H2,1H3,(H2,23,33)(H,25,26,27);3-9H,1-2H3,(H2,20,27)(H,22,23,24);3-6H,13H2,1-2H3,(H2,14,17);1-3H;5-7H,1-4H2/t13-;;;;5-/m0...0/s1
• InChIKey: KNFGDSPCJSDNJW-YYUAZWLCSA-N
• XLogP: 6.80
• TPSA: 427.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol (CID 167607038) is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(N)=O)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(N)=O)c1O.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.

What is the InChIKey of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is KNFGDSPCJSDNJW-YYUAZWLCSA-N. The full InChI is InChI=1S/C22H24N8O4.C18H16ClN7O3.C12H14N4O.C6H3Cl2N3.C5H11NO/c1-34-17-9-14(8-15(19(17)32)20(23)33)28-10-18(24-12-28)25-21-16-5-3-7-30(16)27-22(26-21)29-6-2-4-13(29)11-31;1-28-13-7-10(6-11(16(20)27)15(13)29-2)25-8-14(21-9-25)22-17-12-4-3-5-26(12)24-18(19)23-17;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-10,12-13,31-32H,2,4,6,11H2,1H3,(H2,23,33)(H,25,26,27);3-9H,1-2H3,(H2,20,27)(H,22,23,24);3-6H,13H2,1-2H3,(H2,14,17);1-3H;5-7H,1-4H2/t13-;;;;5-/m0...0/s1.

What are the key properties of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol?

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1397.75 g/mol, XLogP of 6.80, 16 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;2-hydroxy-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3-methoxybenzamide;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167607038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).