5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one

C24H32N6O2 — CID 16881743

IUPAC5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6O2/c1-18-26-22-20(16-25-30(22)24(2,3)4)23(32)29(18)11-10-21(31)28-14-12-27(13-15-28)17-19-8-6-5-7-9-19/h5-9,16H,10-15,17H2,1-4H3
InChIKeyNNNJLXMASHRCMK-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.39
Rot. Bonds5

About 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16881743) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16881743
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6O2/c1-18-26-22-20(16-25-30(22)24(2,3)4)23(32)29(18)11-10-21(31)28-14-12-27(13-15-28)17-19-8-6-5-7-9-19/h5-9,16H,10-15,17H2,1-4H3
InChIKeyNNNJLXMASHRCMK-UHFFFAOYSA-N
XLogP2.39
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881745
1-tert-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881738
1-(4-fluorophenyl)-6-methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16882521
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,6,7-trimethylquinoxalin-2-one
CID 46324543
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16882909
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
CID 11245846
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-phenoxyphenyl)propanamide
CID 16881840
5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882679
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 16881879
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylbutyl)propanamide
CID 16881762
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 16881743) is 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NNNJLXMASHRCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-18-26-22-20(16-25-30(22)24(2,3)4)23(32)29(18)11-10-21(31)28-14-12-27(13-15-28)17-19-8-6-5-7-9-19/h5-9,16H,10-15,17H2,1-4H3.
What are the key properties of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 436.56 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16881743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).