methyl 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-dimethoxybenzoate

C24H27N7O5 — CID 142498589

About methyl 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-dimethoxybenzoate

methyl 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-dimethoxybenzoate (PubChem CID 142498589) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 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-dimethoxybenzoate.

Molecular Properties

• Compound Name: methyl 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-dimethoxybenzoate
• PubChem CID: 142498589
• Molecular Formula: C24H27N7O5
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.21
• IUPAC Name: methyl 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-dimethoxybenzoate
• SMILES: COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H27N7O5/c1-34-19-11-16(10-17(21(19)35-2)23(33)36-3)29-12-20(25-14-29)26-24-27-22(18-7-5-9-31(18)28-24)30-8-4-6-15(30)13-32/h5,7,9-12,14-15,32H,4,6,8,13H2,1-3H3,(H,26,28)/t15-/m0/s1
• InChIKey: NDKFCHPNIUGGMV-HNNXBMFYSA-N
• XLogP: 2.42
• TPSA: 128.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 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-dimethoxybenzoate?

The IUPAC name of methyl 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-dimethoxybenzoate (CID 142498589) is methyl 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-dimethoxybenzoate.

What is the SMILES notation for methyl 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-dimethoxybenzoate?

The canonical SMILES for methyl 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-dimethoxybenzoate is COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC.

What is the InChIKey of methyl 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-dimethoxybenzoate?

The InChIKey is NDKFCHPNIUGGMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-34-19-11-16(10-17(21(19)35-2)23(33)36-3)29-12-20(25-14-29)26-24-27-22(18-7-5-9-31(18)28-24)30-8-4-6-15(30)13-32/h5,7,9-12,14-15,32H,4,6,8,13H2,1-3H3,(H,26,28)/t15-/m0/s1.

What are the key properties of methyl 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-dimethoxybenzoate?

methyl 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-dimethoxybenzoate has a molecular weight of 493.52 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-dimethoxybenzoate is sourced from PubChem (CID 142498589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).