[(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C21H25N9O — CID 137363803

About [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363803) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363803
• Molecular Formula: C21H25N9O
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.22
• IUPAC Name: [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CCC4)cn3)cn2)c2cccn2n1
• InChI: InChI=1S/C21H25N9O/c31-12-16-6-2-8-29(16)21-25-20(17-7-3-9-30(17)26-21)24-18-10-28(13-22-18)19-11-27(14-23-19)15-4-1-5-15/h3,7,9-11,13-16,31H,1-2,4-6,8,12H2,(H,24,25,26)/t16-/m0/s1
• InChIKey: WLDGLZYWSBQWHX-INIZCTEOSA-N
• XLogP: 2.54
• TPSA: 101.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363803) is [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CCC4)cn3)cn2)c2cccn2n1.

What is the InChIKey of [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is WLDGLZYWSBQWHX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N9O/c31-12-16-6-2-8-29(16)21-25-20(17-7-3-9-30(17)26-21)24-18-10-28(13-22-18)19-11-27(14-23-19)15-4-1-5-15/h3,7,9-11,13-16,31H,1-2,4-6,8,12H2,(H,24,25,26)/t16-/m0/s1.

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

[(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[1-(1-cyclobutylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).