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

C30H31FN6O6 — CID 121436441

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(COc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1)N1CCOCC1
InChIInChI=1S/C30H31FN6O6/c31-22-6-4-21(5-7-22)28(39)35-10-8-30(41,9-11-35)19-36-20-32-27-25(29(36)40)17-33-37(27)23-2-1-3-24(16-23)43-18-26(38)34-12-14-42-15-13-34/h1-7,16-17,20,41H,8-15,18-19H2
InChIKeyDJLSPGQMPLLMOG-UHFFFAOYSA-N
MW590.61 g/mol
LogP1.63
Rot. Bonds7

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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436441) has the molecular formula C30H31FN6O6 and a molecular weight of 590.61 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436441
Molecular FormulaC30H31FN6O6
Molecular Weight590.61 g/mol
Exact Mass590.23
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(COc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1)N1CCOCC1
InChIInChI=1S/C30H31FN6O6/c31-22-6-4-21(5-7-22)28(39)35-10-8-30(41,9-11-35)19-36-20-32-27-25(29(36)40)17-33-37(27)23-2-1-3-24(16-23)43-18-26(38)34-12-14-42-15-13-34/h1-7,16-17,20,41H,8-15,18-19H2
InChIKeyDJLSPGQMPLLMOG-UHFFFAOYSA-N
XLogP1.63
TPSA132.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121437006
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436359
5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436291
1-(1-cyclopropylpyrazol-4-yl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436599
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436309
[4-[4-hydroxy-4-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]boronic acid
CID 131748506
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436814
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436558
5-[[1-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435928

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436441) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(COc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1)N1CCOCC1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DJLSPGQMPLLMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O6/c31-22-6-4-21(5-7-22)28(39)35-10-8-30(41,9-11-35)19-36-20-32-27-25(29(36)40)17-33-37(27)23-2-1-3-24(16-23)43-18-26(38)34-12-14-42-15-13-34/h1-7,16-17,20,41H,8-15,18-19H2.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 590.61 g/mol, XLogP of 1.63, 7 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-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).