7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H30N8O2 — CID 78147982

IUPAC7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(c3ncc(N4CCCC4)cn3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C22H30N8O2/c31-22-18-11-25-21(15-3-7-32-8-4-15)30(18)27-19(26-22)14-28-12-16(13-28)20-23-9-17(10-24-20)29-5-1-2-6-29/h9-11,15-16,19,27H,1-8,12-14H2,(H,26,31)
InChIKeyNFETVGFUFPBCDJ-UHFFFAOYSA-N
MW438.54 g/mol
LogP0.88
Rot. Bonds5

About 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147982) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147982
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(c3ncc(N4CCCC4)cn3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C22H30N8O2/c31-22-18-11-25-21(15-3-7-32-8-4-15)30(18)27-19(26-22)14-28-12-16(13-28)20-23-9-17(10-24-20)29-5-1-2-6-29/h9-11,15-16,19,27H,1-8,12-14H2,(H,26,31)
InChIKeyNFETVGFUFPBCDJ-UHFFFAOYSA-N
XLogP0.88
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147982) is 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is O=C1NC(CN2CC(c3ncc(N4CCCC4)cn3)C2)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NFETVGFUFPBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c31-22-18-11-25-21(15-3-7-32-8-4-15)30(18)27-19(26-22)14-28-12-16(13-28)20-23-9-17(10-24-20)29-5-1-2-6-29/h9-11,15-16,19,27H,1-8,12-14H2,(H,26,31).
What are the key properties of 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 438.54 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-[[3-(5-pyrrolidin-1-ylpyrimidin-2-yl)azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).