1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H23F2N5O2 — CID 137100338

IUPAC1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(C2CC[C@H]2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)oc1C
InChIInChI=1S/C20H23F2N5O2/c1-10-11(2)29-19(24-10)14-4-3-13(14)16-25-17-15(18(28)26-16)9-23-27(17)12-5-7-20(21,22)8-6-12/h9,12-14H,3-8H2,1-2H3,(H,25,26,28)/t13-,14?/m1/s1
InChIKeyCCMWOXOYXDGYRI-KWCCSABGSA-N
MW403.43 g/mol
LogP4.14
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137100338) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137100338
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(C2CC[C@H]2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)oc1C
InChIInChI=1S/C20H23F2N5O2/c1-10-11(2)29-19(24-10)14-4-3-13(14)16-25-17-15(18(28)26-16)9-23-27(17)12-5-7-20(21,22)8-6-12/h9,12-14H,3-8H2,1-2H3,(H,25,26,28)/t13-,14?/m1/s1
InChIKeyCCMWOXOYXDGYRI-KWCCSABGSA-N
XLogP4.14
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100342
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100399
6-[2-(7-chloroimidazo[1,2-a]pyridin-2-yl)cyclobutyl]-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136629172
6-[(1S,2R)-2-(7-chloroimidazo[1,2-a]pyridin-2-yl)cyclobutyl]-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136629170
cis-(1S,2R)-2-[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(Z)-ethylideneamino]cyclobutane-1-carboxamide
CID 137138384
1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137022472
1-(4-fluoro-4-methylcyclohexyl)-6-[(1R,2R)-2-imidazo[1,2-a]pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136641899
6-[(1R,2S)-2-(7-chloroimidazo[1,2-a]pyridin-2-yl)cyclobutyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136641906
7-(4,4-difluorocyclohexyl)-6-ethyl-2-[2-(5-methyl-1,3-oxazol-2-yl)cyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137061255
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-(4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136959572
1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100350

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137100338) is 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(C2CC[C@H]2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)oc1C.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CCMWOXOYXDGYRI-KWCCSABGSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-10-11(2)29-19(24-10)14-4-3-13(14)16-25-17-15(18(28)26-16)9-23-27(17)12-5-7-20(21,22)8-6-12/h9,12-14H,3-8H2,1-2H3,(H,25,26,28)/t13-,14?/m1/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 403.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(1R)-2-(4,5-dimethyl-1,3-oxazol-2-yl)cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).