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

C67H73Cl3N20O8 — CID 167662106

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

1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167662106) has the molecular formula C67H73Cl3N20O8 and a molecular weight of 1392.81 g/mol. Its IUPAC name is 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167662106
• Molecular Formula: C67H73Cl3N20O8
• Molecular Weight: 1392.81 g/mol
• Exact Mass: 1390.50
• IUPAC Name: 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: COc1c(-n2cnc(N)c2)ccc(C(C)=O)c1C.COc1c(C(C)=O)ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1C.COc1c(C(C)=O)ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1C.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C24H27N7O3.C19H17ClN6O2.C13H15N3O2.C6H3Cl2N3.C5H11NO/c1-15-19(9-8-18(16(2)33)22(15)34-3)29-12-21(25-14-29)26-23-20-7-5-11-31(20)28-24(27-23)30-10-4-6-17(30)13-32;1-11-14(7-6-13(12(2)27)17(11)28-3)25-9-16(21-10-25)22-18-15-5-4-8-26(15)24-19(20)23-18;1-8-10(9(2)17)4-5-11(13(8)18-3)16-6-12(14)15-7-16;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h5,7-9,11-12,14,17,32H,4,6,10,13H2,1-3H3,(H,26,27,28);4-10H,1-3H3,(H,22,23,24);4-7H,14H2,1-3H3;1-3H;5-7H,1-4H2/t17-;;;;5-/m0...0/s1
• InChIKey: SCEVLPNXYWUFCC-PDXGBUDPSA-N
• XLogP: 10.71
• TPSA: 328.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.81
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol (CID 167662106) is 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol is COc1c(-n2cnc(N)c2)ccc(C(C)=O)c1C.COc1c(C(C)=O)ccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1C.COc1c(C(C)=O)ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1C.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.

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

The InChIKey is SCEVLPNXYWUFCC-PDXGBUDPSA-N. The full InChI is InChI=1S/C24H27N7O3.C19H17ClN6O2.C13H15N3O2.C6H3Cl2N3.C5H11NO/c1-15-19(9-8-18(16(2)33)22(15)34-3)29-12-21(25-14-29)26-23-20-7-5-11-31(20)28-24(27-23)30-10-4-6-17(30)13-32;1-11-14(7-6-13(12(2)27)17(11)28-3)25-9-16(21-10-25)22-18-15-5-4-8-26(15)24-19(20)23-18;1-8-10(9(2)17)4-5-11(13(8)18-3)16-6-12(14)15-7-16;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h5,7-9,11-12,14,17,32H,4,6,10,13H2,1-3H3,(H,26,27,28);4-10H,1-3H3,(H,22,23,24);4-7H,14H2,1-3H3;1-3H;5-7H,1-4H2/t17-;;;;5-/m0...0/s1.

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

1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1392.81 g/mol, XLogP of 10.71, 16 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminoimidazol-1-yl)-3-methoxy-2-methylphenyl]ethanone;1-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxy-3-methylphenyl]ethanone;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167662106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).