1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H20N6O2 — CID 137100350

IUPAC1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@H]2CCC2c2ncccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C18H20N6O2/c25-18-14-10-21-24(11-4-8-26-9-5-11)17(14)22-16(23-18)13-3-2-12(13)15-19-6-1-7-20-15/h1,6-7,10-13H,2-5,8-9H2,(H,22,23,25)/t12?,13-/m0/s1
InChIKeyYFZGGVMKUHMYQG-ABLWVSNPSA-N
MW352.40 g/mol
LogP1.92
Rot. Bonds3

About 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137100350) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137100350
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@H]2CCC2c2ncccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C18H20N6O2/c25-18-14-10-21-24(11-4-8-26-9-5-11)17(14)22-16(23-18)13-3-2-12(13)15-19-6-1-7-20-15/h1,6-7,10-13H,2-5,8-9H2,(H,22,23,25)/t12?,13-/m0/s1
InChIKeyYFZGGVMKUHMYQG-ABLWVSNPSA-N
XLogP1.92
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(1R,2S)-2-(2-chloro-1,3-thiazol-4-yl)cyclobutyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(1S,2R)-2-(2-chloro-1,3-thiazol-4-yl)cyclobutyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(2-pyrimidin-2-ylcyclobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 160985692
6-(4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136959572
6-[(3S,4S)-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydron;chloride
CID 173048906
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100342
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
N-hydroxy-3-[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]cyclobutane-1-carboxamide
CID 136985307
6-[(3-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908630
6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
6-[(1R,2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(1R,2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(1S,2R)-2-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2S)-2-(2-methyl-1,3-thiazol-4-yl)cyclobutyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 160853445
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135886510

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137100350) is 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c([C@H]2CCC2c2ncccn2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YFZGGVMKUHMYQG-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-18-14-10-21-24(11-4-8-26-9-5-11)17(14)22-16(23-18)13-3-2-12(13)15-19-6-1-7-20-15/h1,6-7,10-13H,2-5,8-9H2,(H,22,23,25)/t12?,13-/m0/s1.
What are the key properties of 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 352.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137100350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).