1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C22H20F2N6O2 — CID 162645610

IUPAC1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(c2ncccc2F)CC1
InChIInChI=1S/C22H20F2N6O2/c23-15-3-5-16(6-4-15)30-19-17(12-27-30)21(31)29(14-26-19)13-22(32)7-10-28(11-8-22)20-18(24)2-1-9-25-20/h1-6,9,12,14,32H,7-8,10-11,13H2
InChIKeyFCJOXUNNHQQNIP-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162645610) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162645610
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(c2ncccc2F)CC1
InChIInChI=1S/C22H20F2N6O2/c23-15-3-5-16(6-4-15)30-19-17(12-27-30)21(31)29(14-26-19)13-22(32)7-10-28(11-8-22)20-18(24)2-1-9-25-20/h1-6,9,12,14,32H,7-8,10-11,13H2
InChIKeyFCJOXUNNHQQNIP-UHFFFAOYSA-N
XLogP2.29
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 162645610) is 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(c2ncccc2F)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FCJOXUNNHQQNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-15-3-5-16(6-4-15)30-19-17(12-27-30)21(31)29(14-26-19)13-22(32)7-10-28(11-8-22)20-18(24)2-1-9-25-20/h1-6,9,12,14,32H,7-8,10-11,13H2.
What are the key properties of 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 438.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[1-(3-fluoro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162645610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).