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

C61H64Cl3N23O8 — CID 167642612

About 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

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 (PubChem CID 167642612) has the molecular formula C61H64Cl3N23O8 and a molecular weight of 1353.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167642612
• Molecular Formula: C61H64Cl3N23O8
• Molecular Weight: 1353.69 g/mol
• Exact Mass: 1351.44
• IUPAC Name: 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
• SMILES: COc1cc(C(N)=O)cc(-n2cnc(N)c2)c1.COc1cc(C(N)=O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.COc1cc(C(N)=O)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C22H24N8O3.C17H14ClN7O2.C11H12N4O2.C6H3Cl2N3.C5H11NO/c1-33-17-9-14(20(23)32)8-16(10-17)28-11-19(24-13-28)25-21-18-5-3-7-30(18)27-22(26-21)29-6-2-4-15(29)12-31;1-27-12-6-10(15(19)26)5-11(7-12)24-8-14(20-9-24)21-16-13-3-2-4-25(13)23-17(18)22-16;1-17-9-3-7(11(13)16)2-8(4-9)15-5-10(12)14-6-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-11,13,15,31H,2,4,6,12H2,1H3,(H2,23,32)(H,25,26,27);2-9H,1H3,(H2,19,26)(H,21,22,23);2-6H,12H2,1H3,(H2,13,16);1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1
• InChIKey: PJNISELTTOTFPY-HIKDPHHVSA-N
• XLogP: 6.48
• TPSA: 406.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is PJNISELTTOTFPY-HIKDPHHVSA-N. The full InChI is InChI=1S/C22H24N8O3.C17H14ClN7O2.C11H12N4O2.C6H3Cl2N3.C5H11NO/c1-33-17-9-14(20(23)32)8-16(10-17)28-11-19(24-13-28)25-21-18-5-3-7-30(18)27-22(26-21)29-6-2-4-15(29)12-31;1-27-12-6-10(15(19)26)5-11(7-12)24-8-14(20-9-24)21-16-13-3-2-4-25(13)23-17(18)22-16;1-17-9-3-7(11(13)16)2-8(4-9)15-5-10(12)14-6-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h3,5,7-11,13,15,31H,2,4,6,12H2,1H3,(H2,23,32)(H,25,26,27);2-9H,1H3,(H2,19,26)(H,21,22,23);2-6H,12H2,1H3,(H2,13,16);1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1.

What are the key properties of 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?

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 has a molecular weight of 1353.69 g/mol, XLogP of 6.48, 16 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).