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

C21H20N8O — CID 137363306

IUPAC4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1
InChIInChI=1S/C21H20N8O/c22-11-15-5-7-16(8-6-15)27-12-19(23-14-27)24-20-18-4-2-10-29(18)26-21(25-20)28-9-1-3-17(28)13-30/h2,4-8,10,12,14,17,30H,1,3,9,13H2,(H,24,25,26)/t17-/m0/s1
InChIKeyWBVDBDGUJRZYSO-KRWDZBQOSA-N
MW400.45 g/mol
LogP2.49
Rot. Bonds5

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

4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile (PubChem CID 137363306) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile
PubChem CID137363306
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1
InChIInChI=1S/C21H20N8O/c22-11-15-5-7-16(8-6-15)27-12-19(23-14-27)24-20-18-4-2-10-29(18)26-21(25-20)28-9-1-3-17(28)13-30/h2,4-8,10,12,14,17,30H,1,3,9,13H2,(H,24,25,26)/t17-/m0/s1
InChIKeyWBVDBDGUJRZYSO-KRWDZBQOSA-N
XLogP2.49
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile (CID 137363306) is 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile is N#Cc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1.
What is the InChIKey of 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile?
The InChIKey is WBVDBDGUJRZYSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N8O/c22-11-15-5-7-16(8-6-15)27-12-19(23-14-27)24-20-18-4-2-10-29(18)26-21(25-20)28-9-1-3-17(28)13-30/h2,4-8,10,12,14,17,30H,1,3,9,13H2,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile?
4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile has a molecular weight of 400.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzonitrile is sourced from PubChem (CID 137363306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).