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

C23H25N7O4 — CID 142498702

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

methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate (PubChem CID 142498702) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate
• PubChem CID: 142498702
• Molecular Formula: C23H25N7O4
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.20
• IUPAC Name: methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate
• SMILES: COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
• InChI: InChI=1S/C23H25N7O4/c1-33-18-10-15(22(32)34-2)9-17(11-18)28-12-20(24-14-28)25-21-19-6-4-8-30(19)27-23(26-21)29-7-3-5-16(29)13-31/h4,6,8-12,14,16,31H,3,5,7,13H2,1-2H3,(H,25,26,27)/t16-/m0/s1
• InChIKey: YELMGQXDZZXQSG-INIZCTEOSA-N
• XLogP: 2.41
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate (CID 142498702) is methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate.

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

The canonical SMILES for methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate is COC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.

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

The InChIKey is YELMGQXDZZXQSG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-33-18-10-15(22(32)34-2)9-17(11-18)28-12-20(24-14-28)25-21-19-6-4-8-30(19)27-23(26-21)29-7-3-5-16(29)13-31/h4,6,8-12,14,16,31H,3,5,7,13H2,1-2H3,(H,25,26,27)/t16-/m0/s1.

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

methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate has a molecular weight of 463.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxybenzoate is sourced from PubChem (CID 142498702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).