5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H24FN7O4 — CID 121437101

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nnc(-c2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(F)cc6)CC5)cnc43)cc2)o1
InChIInChI=1S/C27H24FN7O4/c1-17-31-32-24(39-17)18-4-8-21(9-5-18)35-23-22(14-30-35)26(37)34(16-29-23)15-27(38)10-12-33(13-11-27)25(36)19-2-6-20(28)7-3-19/h2-9,14,16,38H,10-13,15H2,1H3
InChIKeyDMMVQRLURYJYID-UHFFFAOYSA-N
MW529.53 g/mol
LogP2.75
Rot. Bonds5

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121437101) has the molecular formula C27H24FN7O4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121437101
Molecular FormulaC27H24FN7O4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nnc(-c2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(F)cc6)CC5)cnc43)cc2)o1
InChIInChI=1S/C27H24FN7O4/c1-17-31-32-24(39-17)18-4-8-21(9-5-18)35-23-22(14-30-35)26(37)34(16-29-23)15-27(38)10-12-33(13-11-27)25(36)19-2-6-20(28)7-3-19/h2-9,14,16,38H,10-13,15H2,1H3
InChIKeyDMMVQRLURYJYID-UHFFFAOYSA-N
XLogP2.75
TPSA132.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
Methyl 3-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162646990
Methyl 2-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162648069
US10577360, Example 29
CID 138584879
Methyl 4-[6-(2-fluorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl]benzoate
CID 57898051
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 121435626
5-[[1-(4-Fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435629
4-[5-[[1-(4-Fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid
CID 121435664
Methyl-4-(5-((1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzoate
CID 121435665
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435687
1-[4-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435698

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121437101) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1nnc(-c2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(F)cc6)CC5)cnc43)cc2)o1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DMMVQRLURYJYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O4/c1-17-31-32-24(39-17)18-4-8-21(9-5-18)35-23-22(14-30-35)26(37)34(16-29-23)15-27(38)10-12-33(13-11-27)25(36)19-2-6-20(28)7-3-19/h2-9,14,16,38H,10-13,15H2,1H3.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 529.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121437101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).