1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one

C18H17N7O — CID 161327405

IUPAC1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one
SMILESNc1ncnn2c(-c3ccncc3)cc(C(=O)CCCc3cnc[nH]3)c12
InChIInChI=1S/C18H17N7O/c19-18-17-14(16(26)3-1-2-13-9-21-10-22-13)8-15(25(17)24-11-23-18)12-4-6-20-7-5-12/h4-11H,1-3H2,(H,21,22)(H2,19,23,24)
InChIKeyVKYIXJKYYSOSHM-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.30
Rot. Bonds6

About 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one

1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one (PubChem CID 161327405) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one
PubChem CID161327405
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one
SMILESNc1ncnn2c(-c3ccncc3)cc(C(=O)CCCc3cnc[nH]3)c12
InChIInChI=1S/C18H17N7O/c19-18-17-14(16(26)3-1-2-13-9-21-10-22-13)8-15(25(17)24-11-23-18)12-4-6-20-7-5-12/h4-11H,1-3H2,(H,21,22)(H2,19,23,24)
InChIKeyVKYIXJKYYSOSHM-UHFFFAOYSA-N
XLogP2.30
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The IUPAC name of 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one (CID 161327405) is 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one is Nc1ncnn2c(-c3ccncc3)cc(C(=O)CCCc3cnc[nH]3)c12.
What is the InChIKey of 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one?
The InChIKey is VKYIXJKYYSOSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c19-18-17-14(16(26)3-1-2-13-9-21-10-22-13)8-15(25(17)24-11-23-18)12-4-6-20-7-5-12/h4-11H,1-3H2,(H,21,22)(H2,19,23,24).
What are the key properties of 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one?
1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-4-(1H-imidazol-5-yl)butan-1-one is sourced from PubChem (CID 161327405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).