1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride

C63H66Cl4N20O8 — CID 167632639

About 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride

1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 167632639) has the molecular formula C63H66Cl4N20O8 and a molecular weight of 1373.16 g/mol. Its IUPAC name is 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride
• PubChem CID: 167632639
• Molecular Formula: C63H66Cl4N20O8
• Molecular Weight: 1373.16 g/mol
• Exact Mass: 1370.41
• IUPAC Name: 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride
• SMILES: CC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)ccc1O.COc1ccc(-n2cnc(N)c2)cc1C(C)=O.COc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1C(C)=O.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C22H23N7O3.C18H15ClN6O2.C12H13N3O2.C6H3Cl2N3.C5H11NO.ClH/c1-14(31)17-10-15(6-7-19(17)32)27-11-20(23-13-27)24-21-18-5-3-9-29(18)26-22(25-21)28-8-2-4-16(28)12-30;1-11(26)13-8-12(5-6-15(13)27-2)24-9-16(20-10-24)21-17-14-4-3-7-25(14)23-18(19)22-17;1-8(16)10-5-9(3-4-11(10)17-2)15-6-12(13)14-7-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;/h3,5-7,9-11,13,16,30,32H,2,4,8,12H2,1H3,(H,24,25,26);3-10H,1-2H3,(H,21,22,23);3-7H,13H2,1-2H3;1-3H;5-7H,1-4H2;1H/t16-;;;;5-;/m0...0./s1
• InChIKey: JCWXIRGFQZAVKY-KJRFFQQDSA-N
• XLogP: 9.91
• TPSA: 339.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.16
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride?

The IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride (CID 167632639) is 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride.

What is the SMILES notation for 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride?

The canonical SMILES for 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride is CC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)ccc1O.COc1ccc(-n2cnc(N)c2)cc1C(C)=O.COc1ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc1C(C)=O.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.

What is the InChIKey of 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride?

The InChIKey is JCWXIRGFQZAVKY-KJRFFQQDSA-N. The full InChI is InChI=1S/C22H23N7O3.C18H15ClN6O2.C12H13N3O2.C6H3Cl2N3.C5H11NO.ClH/c1-14(31)17-10-15(6-7-19(17)32)27-11-20(23-13-27)24-21-18-5-3-9-29(18)26-22(25-21)28-8-2-4-16(28)12-30;1-11(26)13-8-12(5-6-15(13)27-2)24-9-16(20-10-24)21-17-14-4-3-7-25(14)23-18(19)22-17;1-8(16)10-5-9(3-4-11(10)17-2)15-6-12(13)14-7-15;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;/h3,5-7,9-11,13,16,30,32H,2,4,8,12H2,1H3,(H,24,25,26);3-10H,1-2H3,(H,21,22,23);3-7H,13H2,1-2H3;1-3H;5-7H,1-4H2;1H/t16-;;;;5-;/m0...0./s1.

What are the key properties of 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride?

1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 1373.16 g/mol, XLogP of 9.91, 15 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]ethanone;1-[5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxyphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[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]phenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 167632639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).