1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H22F2N4O2 — CID 135862979

IUPAC1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2CCO)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O2/c21-20(22)8-5-15(6-9-20)26-18-16(12-23-26)19(28)25-17(24-18)11-14-4-2-1-3-13(14)7-10-27/h1-4,12,15,27H,5-11H2,(H,24,25,28)
InChIKeyDBBDWJHNXGCCBY-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.00
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135862979) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135862979
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2CCO)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O2/c21-20(22)8-5-15(6-9-20)26-18-16(12-23-26)19(28)25-17(24-18)11-14-4-2-1-3-13(14)7-10-27/h1-4,12,15,27H,5-11H2,(H,24,25,28)
InChIKeyDBBDWJHNXGCCBY-UHFFFAOYSA-N
XLogP3.00
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135862979) is 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2CCO)nc2c1cnn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DBBDWJHNXGCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c21-20(22)8-5-15(6-9-20)26-18-16(12-23-26)19(28)25-17(24-18)11-14-4-2-1-3-13(14)7-10-27/h1-4,12,15,27H,5-11H2,(H,24,25,28).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 388.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[[2-(2-hydroxyethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135862979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).