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

C19H22N8O — CID 137362650

IUPAC3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile
SMILESN#CC1CC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)C1
InChIInChI=1S/C19H22N8O/c20-9-13-7-15(8-13)25-10-17(21-12-25)22-18-16-4-2-6-27(16)24-19(23-18)26-5-1-3-14(26)11-28/h2,4,6,10,12-15,28H,1,3,5,7-8,11H2,(H,22,23,24)/t13?,14-,15?/m0/s1
InChIKeyXLPRTJWUCAYJIC-SLTAFYQDSA-N
MW378.44 g/mol
LogP2.11
Rot. Bonds5

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

3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 137362650) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID137362650
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile
SMILESN#CC1CC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)C1
InChIInChI=1S/C19H22N8O/c20-9-13-7-15(8-13)25-10-17(21-12-25)22-18-16-4-2-6-27(16)24-19(23-18)26-5-1-3-14(26)11-28/h2,4,6,10,12-15,28H,1,3,5,7-8,11H2,(H,22,23,24)/t13?,14-,15?/m0/s1
InChIKeyXLPRTJWUCAYJIC-SLTAFYQDSA-N
XLogP2.11
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile (CID 137362650) is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile is N#CC1CC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)C1.
What is the InChIKey of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is XLPRTJWUCAYJIC-SLTAFYQDSA-N. The full InChI is InChI=1S/C19H22N8O/c20-9-13-7-15(8-13)25-10-17(21-12-25)22-18-16-4-2-6-27(16)24-19(23-18)26-5-1-3-14(26)11-28/h2,4,6,10,12-15,28H,1,3,5,7-8,11H2,(H,22,23,24)/t13?,14-,15?/m0/s1.
What are the key properties of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 378.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 137362650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).