1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone

C48H55ClN14O7 — CID 167711344

About 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone

1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone (PubChem CID 167711344) has the molecular formula C48H55ClN14O7 and a molecular weight of 975.51 g/mol. Its IUPAC name is 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone
• PubChem CID: 167711344
• Molecular Formula: C48H55ClN14O7
• Molecular Weight: 975.51 g/mol
• Exact Mass: 974.41
• IUPAC Name: 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone
• SMILES: COc1cc(-n2cnc(N)c2)cc(C(C)=O)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(C)=O)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C24H27N7O3.C13H15N3O3.C11H13ClN4O/c1-15-19(16(2)33)10-18(11-21(15)34-3)29-12-22(25-14-29)26-24-27-23(20-7-5-9-31(20)28-24)30-8-4-6-17(30)13-32;1-8(17)10-4-9(16-6-12(14)15-7-16)5-11(18-2)13(10)19-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,14,17,32H,4,6,8,13H2,1-3H3,(H,26,28);4-7H,14H2,1-3H3;2,4,6,8,17H,1,3,5,7H2/t17-;;8-/m0.0/s1
• InChIKey: ZWRBXGPFULDMDZ-NCNXKEBISA-N
• XLogP: 6.16
• TPSA: 242.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.51
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone?

The IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone (CID 167711344) is 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone.

What is the SMILES notation for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone?

The canonical SMILES for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone is COc1cc(-n2cnc(N)c2)cc(C(C)=O)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(C)=O)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.

What is the InChIKey of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone?

The InChIKey is ZWRBXGPFULDMDZ-NCNXKEBISA-N. The full InChI is InChI=1S/C24H27N7O3.C13H15N3O3.C11H13ClN4O/c1-15-19(16(2)33)10-18(11-21(15)34-3)29-12-22(25-14-29)26-24-27-23(20-7-5-9-31(20)28-24)30-8-4-6-17(30)13-32;1-8(17)10-4-9(16-6-12(14)15-7-16)5-11(18-2)13(10)19-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,14,17,32H,4,6,8,13H2,1-3H3,(H,26,28);4-7H,14H2,1-3H3;2,4,6,8,17H,1,3,5,7H2/t17-;;8-/m0.0/s1.

What are the key properties of 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone?

1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone has a molecular weight of 975.51 g/mol, XLogP of 6.16, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone is sourced from PubChem (CID 167711344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).