1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H24F2N6O — CID 136960559

IUPAC1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1cc(-c2ccc(F)cc2Cc2nc3c(cnn3C3CCC(C)(F)CC3)c(=O)[nH]2)cn1
InChIInChI=1S/C23H24F2N6O/c1-23(25)7-5-17(6-8-23)31-21-19(12-27-31)22(32)29-20(28-21)10-14-9-16(24)3-4-18(14)15-11-26-30(2)13-15/h3-4,9,11-13,17H,5-8,10H2,1-2H3,(H,28,29,32)
InChIKeyYYIALRUCTNWYRD-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.09
Rot. Bonds4

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

1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136960559) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136960559
Molecular FormulaC23H24F2N6O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1cc(-c2ccc(F)cc2Cc2nc3c(cnn3C3CCC(C)(F)CC3)c(=O)[nH]2)cn1
InChIInChI=1S/C23H24F2N6O/c1-23(25)7-5-17(6-8-23)31-21-19(12-27-31)22(32)29-20(28-21)10-14-9-16(24)3-4-18(14)15-11-26-30(2)13-15/h3-4,9,11-13,17H,5-8,10H2,1-2H3,(H,28,29,32)
InChIKeyYYIALRUCTNWYRD-UHFFFAOYSA-N
XLogP4.09
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136960559) is 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1cc(-c2ccc(F)cc2Cc2nc3c(cnn3C3CCC(C)(F)CC3)c(=O)[nH]2)cn1.
What is the InChIKey of 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YYIALRUCTNWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-23(25)7-5-17(6-8-23)31-21-19(12-27-31)22(32)29-20(28-21)10-14-9-16(24)3-4-18(14)15-11-26-30(2)13-15/h3-4,9,11-13,17H,5-8,10H2,1-2H3,(H,28,29,32).
What are the key properties of 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 438.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-methylcyclohexyl)-6-[[5-fluoro-2-(1-methylpyrazol-4-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136960559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).