1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H31F2N5O3 — CID 137022472

IUPAC1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2C(O)N2CCOCC2)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N5O3/c23-22(24)7-5-14(6-8-22)29-19-17(13-25-29)20(30)27-18(26-19)15-3-1-2-4-16(15)21(31)28-9-11-32-12-10-28/h13-16,21,31H,1-12H2,(H,26,27,30)
InChIKeyJAQXFFVOHUVUBJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.79
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137022472) has the molecular formula C22H31F2N5O3 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137022472
Molecular FormulaC22H31F2N5O3
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2C(O)N2CCOCC2)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N5O3/c23-22(24)7-5-14(6-8-22)29-19-17(13-25-29)20(30)27-18(26-19)15-3-1-2-4-16(15)21(31)28-9-11-32-12-10-28/h13-16,21,31H,1-12H2,(H,26,27,30)
InChIKeyJAQXFFVOHUVUBJ-UHFFFAOYSA-N
XLogP2.79
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137022472) is 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2C(O)N2CCOCC2)nc2c1cnn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JAQXFFVOHUVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O3/c23-22(24)7-5-14(6-8-22)29-19-17(13-25-29)20(30)27-18(26-19)15-3-1-2-4-16(15)21(31)28-9-11-32-12-10-28/h13-16,21,31H,1-12H2,(H,26,27,30).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 451.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[2-[hydroxy(morpholin-4-yl)methyl]cyclohexyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).