1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one

C17H24N4O3 — CID 91012885

IUPAC1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one
SMILESCCC(=O)c1cc(C2OC(CO)C(C)C2C)n2ncnc(NC)c12
InChIInChI=1S/C17H24N4O3/c1-5-13(23)11-6-12(16-10(3)9(2)14(7-22)24-16)21-15(11)17(18-4)19-8-20-21/h6,8-10,14,16,22H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyHYAIINZVCNETHZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.07
Rot. Bonds5

About 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one

1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one (PubChem CID 91012885) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one
PubChem CID91012885
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one
SMILESCCC(=O)c1cc(C2OC(CO)C(C)C2C)n2ncnc(NC)c12
InChIInChI=1S/C17H24N4O3/c1-5-13(23)11-6-12(16-10(3)9(2)14(7-22)24-16)21-15(11)17(18-4)19-8-20-21/h6,8-10,14,16,22H,5,7H2,1-4H3,(H,18,19,20)
InChIKeyHYAIINZVCNETHZ-UHFFFAOYSA-N
XLogP2.07
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5S)-2-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 59185540
[(2S,3R,4S,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185543
[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185463
[(2S,3R,4R,5S)-5-(4-amino-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185538
4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
7-[(2R,3R,4S,5R)-4-fluoro-3-methyl-5-(nitrosomethyl)oxolan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143921808
4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
[(2S,3R,4S,5S)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185483
N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
CID 160515027
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185481
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one?
The IUPAC name of 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one (CID 91012885) is 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one.
What is the SMILES notation for 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one?
The canonical SMILES for 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one is CCC(=O)c1cc(C2OC(CO)C(C)C2C)n2ncnc(NC)c12.
What is the InChIKey of 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one?
The InChIKey is HYAIINZVCNETHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-5-13(23)11-6-12(16-10(3)9(2)14(7-22)24-16)21-15(11)17(18-4)19-8-20-21/h6,8-10,14,16,22H,5,7H2,1-4H3,(H,18,19,20).
What are the key properties of 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one?
1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one has a molecular weight of 332.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-1-one is sourced from PubChem (CID 91012885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).