1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H23F2N5O — CID 136960552

IUPAC1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccccn4)nc32)CC1
InChIInChI=1S/C24H23F2N5O/c1-24(26)9-7-17(8-10-24)31-22-19(14-28-31)23(32)30-21(29-22)13-15-12-16(25)5-6-18(15)20-4-2-3-11-27-20/h2-6,11-12,14,17H,7-10,13H2,1H3,(H,29,30,32)
InChIKeyBGSUAECMGKXHFG-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.75
Rot. Bonds4

About 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136960552) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136960552
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccccn4)nc32)CC1
InChIInChI=1S/C24H23F2N5O/c1-24(26)9-7-17(8-10-24)31-22-19(14-28-31)23(32)30-21(29-22)13-15-12-16(25)5-6-18(15)20-4-2-3-11-27-20/h2-6,11-12,14,17H,7-10,13H2,1H3,(H,29,30,32)
InChIKeyBGSUAECMGKXHFG-UHFFFAOYSA-N
XLogP4.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136960552) is 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccccn4)nc32)CC1.
What is the InChIKey of 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BGSUAECMGKXHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-24(26)9-7-17(8-10-24)31-22-19(14-28-31)23(32)30-21(29-22)13-15-12-16(25)5-6-18(15)20-4-2-3-11-27-20/h2-6,11-12,14,17H,7-10,13H2,1H3,(H,29,30,32).
What are the key properties of 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 435.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-methylcyclohexyl)-6-[(5-fluoro-2-pyridin-2-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136960552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).