5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide

C23H26N8O4 — CID 137362789

About 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide

5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide (PubChem CID 137362789) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
• PubChem CID: 137362789
• Molecular Formula: C23H26N8O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(N)=O)c1OC
• InChI: InChI=1S/C23H26N8O4/c1-34-18-10-15(9-16(21(24)33)20(18)35-2)29-11-19(25-13-29)26-23-27-22(17-6-4-8-31(17)28-23)30-7-3-5-14(30)12-32/h4,6,8-11,13-14,32H,3,5,7,12H2,1-2H3,(H2,24,33)(H,26,28)/t14-/m0/s1
• InChIKey: ZVDWWXVMIBHDBN-AWEZNQCLSA-N
• XLogP: 1.74
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?

The IUPAC name of 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide (CID 137362789) is 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide.

What is the SMILES notation for 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?

The canonical SMILES for 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C(N)=O)c1OC.

What is the InChIKey of 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?

The InChIKey is ZVDWWXVMIBHDBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-34-18-10-15(9-16(21(24)33)20(18)35-2)29-11-19(25-13-29)26-23-27-22(17-6-4-8-31(17)28-23)30-7-3-5-14(30)12-32/h4,6,8-11,13-14,32H,3,5,7,12H2,1-2H3,(H2,24,33)(H,26,28)/t14-/m0/s1.

What are the key properties of 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide?

5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide has a molecular weight of 478.51 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 137362789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).