1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol

C61H61Cl3N20O5 — CID 167622147

About 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol

1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167622147) has the molecular formula C61H61Cl3N20O5 and a molecular weight of 1260.65 g/mol. Its IUPAC name is 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167622147
• Molecular Formula: C61H61Cl3N20O5
• Molecular Weight: 1260.65 g/mol
• Exact Mass: 1258.42
• IUPAC Name: 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: CC(=O)c1cccc(-n2cnc(N)c2)c1.CC(=O)c1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.CC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C22H23N7O2.C17H13ClN6O.C11H11N3O.C6H3Cl2N3.C5H11NO/c1-15(31)16-5-2-6-17(11-16)27-12-20(23-14-27)24-21-19-8-4-10-29(19)26-22(25-21)28-9-3-7-18(28)13-30;1-11(25)12-4-2-5-13(8-12)23-9-15(19-10-23)20-16-14-6-3-7-24(14)22-17(18)21-16;1-8(15)9-3-2-4-10(5-9)14-6-11(12)13-7-14;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h2,4-6,8,10-12,14,18,30H,3,7,9,13H2,1H3,(H,24,25,26);2-10H,1H3,(H,20,21,22);2-7H,12H2,1H3;1-3H;5-7H,1-4H2/t18-;;;;5-/m0...0/s1
• InChIKey: MPADBIMTYNVGEY-RAQPTINYSA-N
• XLogP: 9.76
• TPSA: 301.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1260.65
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol (CID 167622147) is 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol is CC(=O)c1cccc(-n2cnc(N)c2)c1.CC(=O)c1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.CC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.

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

The InChIKey is MPADBIMTYNVGEY-RAQPTINYSA-N. The full InChI is InChI=1S/C22H23N7O2.C17H13ClN6O.C11H11N3O.C6H3Cl2N3.C5H11NO/c1-15(31)16-5-2-6-17(11-16)27-12-20(23-14-27)24-21-19-8-4-10-29(19)26-22(25-21)28-9-3-7-18(28)13-30;1-11(25)12-4-2-5-13(8-12)23-9-15(19-10-23)20-16-14-6-3-7-24(14)22-17(18)21-16;1-8(15)9-3-2-4-10(5-9)14-6-11(12)13-7-14;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h2,4-6,8,10-12,14,18,30H,3,7,9,13H2,1H3,(H,24,25,26);2-10H,1H3,(H,20,21,22);2-7H,12H2,1H3;1-3H;5-7H,1-4H2/t18-;;;;5-/m0...0/s1.

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

1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1260.65 g/mol, XLogP of 9.76, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-aminoimidazol-1-yl)phenyl]ethanone;1-[3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]phenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167622147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).