4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile

C22H24N6O2 — CID 136592771

IUPAC4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H24N6O2/c1-14-12-27(17-4-2-15(10-23)3-5-17)13-18(14)20-25-22(29)19-11-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29)
InChIKeyYEDJUHAXXYSXHZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.42
Rot. Bonds3

About 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile

4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile (PubChem CID 136592771) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile
PubChem CID136592771
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H24N6O2/c1-14-12-27(17-4-2-15(10-23)3-5-17)13-18(14)20-25-22(29)19-11-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29)
InChIKeyYEDJUHAXXYSXHZ-UHFFFAOYSA-N
XLogP2.42
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile (CID 136592771) is 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile is CC1CN(c2ccc(C#N)cc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is YEDJUHAXXYSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-12-27(17-4-2-15(10-23)3-5-17)13-18(14)20-25-22(29)19-11-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29).
What are the key properties of 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile?
4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 136592771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).