1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H27F2N5O — CID 72669223

IUPAC1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC(C2CCC2c2ccccn2)NC2C1CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C20H27F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10,12-15,17-18,24-25H,4-9,11H2,(H,26,28)
InChIKeyBOURLJUBKUDDGP-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.96
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 72669223) has the molecular formula C20H27F2N5O and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID72669223
Molecular FormulaC20H27F2N5O
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC(C2CCC2c2ccccn2)NC2C1CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C20H27F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10,12-15,17-18,24-25H,4-9,11H2,(H,26,28)
InChIKeyBOURLJUBKUDDGP-UHFFFAOYSA-N
XLogP1.96
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 72669223) is 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is O=C1NC(C2CCC2c2ccccn2)NC2C1CNN2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BOURLJUBKUDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10,12-15,17-18,24-25H,4-9,11H2,(H,26,28).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 391.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-(2-pyridin-2-ylcyclobutyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 72669223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).