1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H23N7O3 — CID 136613073

IUPAC1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccncn2)C1
InChIInChI=1S/C19H23N7O3/c1-12(25-9-14(10-25)29-16-2-5-20-11-21-16)17-23-18-15(19(27)24-17)8-22-26(18)13-3-6-28-7-4-13/h2,5,8,11-14H,3-4,6-7,9-10H2,1H3,(H,23,24,27)
InChIKeyXGSQWRATKLLEQS-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.09
Rot. Bonds5

About 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136613073) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136613073
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccncn2)C1
InChIInChI=1S/C19H23N7O3/c1-12(25-9-14(10-25)29-16-2-5-20-11-21-16)17-23-18-15(19(27)24-17)8-22-26(18)13-3-6-28-7-4-13/h2,5,8,11-14H,3-4,6-7,9-10H2,1H3,(H,23,24,27)
InChIKeyXGSQWRATKLLEQS-UHFFFAOYSA-N
XLogP1.09
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(oxan-4-yl)-6-[1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136242452
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236310
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrimidin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873848
1-(oxan-4-yl)-6-[1-(3-pyrazin-2-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136613068
2-amino-5-[2-(dimethylamino)ethoxy]-N-(4-propan-2-yloxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 85471633
2-amino-5-[2-(dimethylamino)ethoxy]-N-(4-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 85471634
2-amino-4-cyclobutyloxy-N-(1-methylpyrazol-3-yl)pyrimidine-5-carboxamide
CID 155437299
(3-methoxy-1-methyl-1H-pyrazol-4-yl)(3-((2-methylpyrimidin-4-yl)oxy)piperidin-1-yl)methanone
CID 122260861
3-methoxy-1-methyl-N-(2-((2-methyl-6-morpholinopyrimidin-4-yl)amino)ethyl)-1H-pyrazole-4-carboxamide
CID 122294134
3-methoxy-1-methyl-N-(2-((6-morpholinopyrimidin-4-yl)amino)ethyl)-1H-pyrazole-4-carboxamide
CID 122327953
N-[[(7R)-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 124814872
N-[[(7S)-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 124814873

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136613073) is 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccncn2)C1.
What is the InChIKey of 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XGSQWRATKLLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-12(25-9-14(10-25)29-16-2-5-20-11-21-16)17-23-18-15(19(27)24-17)8-22-26(18)13-3-6-28-7-4-13/h2,5,8,11-14H,3-4,6-7,9-10H2,1H3,(H,23,24,27).
What are the key properties of 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 397.44 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[1-(3-pyrimidin-4-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136613073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).