5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide

C46H53ClN16O5 — CID 167656799

About 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide (PubChem CID 167656799) has the molecular formula C46H53ClN16O5 and a molecular weight of 945.49 g/mol. Its IUPAC name is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide
• PubChem CID: 167656799
• Molecular Formula: C46H53ClN16O5
• Molecular Weight: 945.49 g/mol
• Exact Mass: 944.41
• IUPAC Name: 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(N)=O)c1C.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C23H26N8O3.C12H14N4O.C11H13ClN4O/c1-14-17(21(24)33)9-16(10-19(14)34-2)29-11-20(25-13-29)26-23-27-22(18-6-4-8-31(18)28-23)30-7-3-5-15(30)12-32;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h4,6,8-11,13,15,32H,3,5,7,12H2,1-2H3,(H2,24,33)(H,26,28);3-6H,13H2,1-2H3,(H2,14,17);2,4,6,8,17H,1,3,5,7H2/t15-;;8-/m0.0/s1
• InChIKey: RJLVPANPCLKUAO-MHZAIJQYSA-N
• XLogP: 4.55
• TPSA: 276.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide?

The IUPAC name of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide (CID 167656799) is 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide.

What is the SMILES notation for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide?

The canonical SMILES for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(N)=O)c1C.Cc1cc(-n2cnc(N)c2)cc(C(N)=O)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.

What is the InChIKey of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide?

The InChIKey is RJLVPANPCLKUAO-MHZAIJQYSA-N. The full InChI is InChI=1S/C23H26N8O3.C12H14N4O.C11H13ClN4O/c1-14-17(21(24)33)9-16(10-19(14)34-2)29-11-20(25-13-29)26-23-27-22(18-6-4-8-31(18)28-23)30-7-3-5-15(30)12-32;1-7-3-9(16-5-11(13)15-6-16)4-10(8(7)2)12(14)17;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h4,6,8-11,13,15,32H,3,5,7,12H2,1-2H3,(H2,24,33)(H,26,28);3-6H,13H2,1-2H3,(H2,14,17);2,4,6,8,17H,1,3,5,7H2/t15-;;8-/m0.0/s1.

What are the key properties of 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide?

5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide has a molecular weight of 945.49 g/mol, XLogP of 4.55, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminoimidazol-1-yl)-2,3-dimethylbenzamide;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;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-methylbenzamide is sourced from PubChem (CID 167656799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).