6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H26FN5O4 — CID 136930772

IUPAC6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C23H26FN5O4/c1-28-22-16(13-25-28)23(32)27-19(26-22)4-3-5-20(30)29-10-8-14(9-11-29)21(31)15-6-7-18(33-2)17(24)12-15/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,26,27,32)
InChIKeyPQZKFKHPOQMXAB-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.25
Rot. Bonds7

About 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136930772) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136930772
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C23H26FN5O4/c1-28-22-16(13-25-28)23(32)27-19(26-22)4-3-5-20(30)29-10-8-14(9-11-29)21(31)15-6-7-18(33-2)17(24)12-15/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,26,27,32)
InChIKeyPQZKFKHPOQMXAB-UHFFFAOYSA-N
XLogP2.25
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1-cyclobutyl-4-piperidinyl)-1H-pyrazol-5-yl]-4-methoxybenzamide
CID 24816610
4-methoxy-N-(1-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24817414
5-[(5-Acetyl-2-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 2445448
N-{1-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
CID 24790743
4-Methoxy-3-[(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)methyl]benzaldehyde
CID 2138501
N-[2-[1-(1-cyclohex-3-enylmethyl)-4-piperidinyl]-3-pyrazolyl]-4-methoxybenzamide
CID 24793795
4-methoxy-N-[2-(1-pent-4-enoyl-4-piperidyl)pyrazol-3-yl]benzamide
CID 24816612
4-methoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 24816663
US20230286923, Example 28
CID 168679359
2-(3,4-dimethoxyphenyl)-N-(2-(5-(2-fluorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide
CID 16820767
(3-Fluoro-4-methoxyphenyl)-[1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methanone
CID 24791803
N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-2-fluoro-4-methoxybenzamide
CID 37008314

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136930772) is 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1F.
What is the InChIKey of 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PQZKFKHPOQMXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-28-22-16(13-25-28)23(32)27-19(26-22)4-3-5-20(30)29-10-8-14(9-11-29)21(31)15-6-7-18(33-2)17(24)12-15/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,26,27,32).
What are the key properties of 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 455.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136930772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).