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

C24H23BrFN5O2 — CID 162648492

IUPAC5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C24H23BrFN5O2/c25-21-4-2-1-3-17(21)14-29-11-9-24(33,10-12-29)15-30-16-27-22-20(23(30)32)13-28-31(22)19-7-5-18(26)6-8-19/h1-8,13,16,33H,9-12,14-15H2
InChIKeyNDNYZUQXJDCIDN-UHFFFAOYSA-N
MW512.38 g/mol
LogP3.51
Rot. Bonds5

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

5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162648492) has the molecular formula C24H23BrFN5O2 and a molecular weight of 512.38 g/mol. Its IUPAC name is 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162648492
Molecular FormulaC24H23BrFN5O2
Molecular Weight512.38 g/mol
Exact Mass511.10
IUPAC Name5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C24H23BrFN5O2/c25-21-4-2-1-3-17(21)14-29-11-9-24(33,10-12-29)15-30-16-27-22-20(23(30)32)13-28-31(22)19-7-5-18(26)6-8-19/h1-8,13,16,33H,9-12,14-15H2
InChIKeyNDNYZUQXJDCIDN-UHFFFAOYSA-N
XLogP3.51
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650328
5-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1088449
5-[(2-Fluorophenyl)methyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5310171
1-(4-Fluorophenyl)-5-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 7518961
5-phenethyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 1974591
5-(4-Bromophenyl)-6-(2-fluorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2047201
5-(4-bromophenyl)-6-(3-methylphenyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 2274831
6-(4-bromophenyl)-5-(4-methylphenyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15991094
5-[[1-[(4-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 157346054
5-[[1-[(4-Bromo-2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162646841

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 162648492) is 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NDNYZUQXJDCIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O2/c25-21-4-2-1-3-17(21)14-29-11-9-24(33,10-12-29)15-30-16-27-22-20(23(30)32)13-28-31(22)19-7-5-18(26)6-8-19/h1-8,13,16,33H,9-12,14-15H2.
What are the key properties of 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 512.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162648492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).