6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H22F3N5O — CID 136960529

IUPAC6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccc(F)nc4)nc32)CC1
InChIInChI=1S/C24H22F3N5O/c1-24(27)8-6-17(7-9-24)32-22-19(13-29-32)23(33)31-21(30-22)11-15-10-16(25)3-4-18(15)14-2-5-20(26)28-12-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,30,31,33)
InChIKeyFDUDGPTXBVPQJN-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.89
Rot. Bonds4

About 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136960529) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136960529
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccc(F)nc4)nc32)CC1
InChIInChI=1S/C24H22F3N5O/c1-24(27)8-6-17(7-9-24)32-22-19(13-29-32)23(33)31-21(30-22)11-15-10-16(25)3-4-18(15)14-2-5-20(26)28-12-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,30,31,33)
InChIKeyFDUDGPTXBVPQJN-UHFFFAOYSA-N
XLogP4.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136960529) is 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC1(F)CCC(n2ncc3c(=O)[nH]c(Cc4cc(F)ccc4-c4ccc(F)nc4)nc32)CC1.
What is the InChIKey of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FDUDGPTXBVPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-24(27)8-6-17(7-9-24)32-22-19(13-29-32)23(33)31-21(30-22)11-15-10-16(25)3-4-18(15)14-2-5-20(26)28-12-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,30,31,33).
What are the key properties of 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 453.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-(4-fluoro-4-methylcyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136960529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).