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

C24H23BrFN5O2 — CID 157346054

IUPAC5-[[1-[(4-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(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H23BrFN5O2/c25-18-3-1-17(2-4-18)14-29-11-9-24(33,10-12-29)15-30-16-27-22-21(23(30)32)13-28-31(22)20-7-5-19(26)6-8-20/h1-8,13,16,33H,9-12,14-15H2
InChIKeyBGZGGSMJBHLONV-UHFFFAOYSA-N
MW512.38 g/mol
LogP3.51
Rot. Bonds5

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

5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 157346054) has the molecular formula C24H23BrFN5O2 and a molecular weight of 512.38 g/mol. Its IUPAC name is 5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID157346054
Molecular FormulaC24H23BrFN5O2
Molecular Weight512.38 g/mol
Exact Mass511.10
IUPAC Name5-[[1-[(4-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(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H23BrFN5O2/c25-18-3-1-17(2-4-18)14-29-11-9-24(33,10-12-29)15-30-16-27-22-21(23(30)32)13-28-31(22)20-7-5-19(26)6-8-20/h1-8,13,16,33H,9-12,14-15H2
InChIKeyBGZGGSMJBHLONV-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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 157346054) is 5-[[1-[(4-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-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-[(4-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(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BGZGGSMJBHLONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O2/c25-18-3-1-17(2-4-18)14-29-11-9-24(33,10-12-29)15-30-16-27-22-21(23(30)32)13-28-31(22)20-7-5-19(26)6-8-20/h1-8,13,16,33H,9-12,14-15H2.
What are the key properties of 5-[[1-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-[(4-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-[(4-bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 157346054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).