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

C23H27N5O3 — CID 136929613

IUPAC1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)21(30)17-10-12-28(13-11-17)20(29)5-3-4-19-25-22-18(23(31)26-19)14-24-27(22)2/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,25,26,31)
InChIKeyAMJJHCRIPZLZJZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.41
Rot. Bonds6

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

1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136929613) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136929613
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)21(30)17-10-12-28(13-11-17)20(29)5-3-4-19-25-22-18(23(31)26-19)14-24-27(22)2/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,25,26,31)
InChIKeyAMJJHCRIPZLZJZ-UHFFFAOYSA-N
XLogP2.41
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136930790
benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
CID 136929572
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930815
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930848
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
4-(1H-benzimidazol-2-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]butan-1-one
CID 46410513
1-methyl-6-[3-oxo-3-(5-pyridin-4-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166199861
2-[4-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930804
6-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 118507414

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136929613) is 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4c(cnn4C)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AMJJHCRIPZLZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-6-8-16(9-7-15)21(30)17-10-12-28(13-11-17)20(29)5-3-4-19-25-22-18(23(31)26-19)14-24-27(22)2/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,25,26,31).
What are the key properties of 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 421.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).