3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione

C16H21N7O2 — CID 95048544

IUPAC3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione
SMILESCn1c(CN2CCC[C@@H](c3ccn[nH]3)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H21N7O2/c1-21-12(18-14-13(21)15(24)19-16(25)22(14)2)9-23-7-3-4-10(8-23)11-5-6-17-20-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,20)(H,19,24,25)/t10-/m1/s1
InChIKeyOYRKXVIDEUTNOJ-SNVBAGLBSA-N
MW343.39 g/mol
LogP0.06
Rot. Bonds3

About 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione

3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione (PubChem CID 95048544) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione
PubChem CID95048544
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione
SMILESCn1c(CN2CCC[C@@H](c3ccn[nH]3)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H21N7O2/c1-21-12(18-14-13(21)15(24)19-16(25)22(14)2)9-23-7-3-4-10(8-23)11-5-6-17-20-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,20)(H,19,24,25)/t10-/m1/s1
InChIKeyOYRKXVIDEUTNOJ-SNVBAGLBSA-N
XLogP0.06
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1-[(2-methylpyrazol-3-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 134696298
6-methyl-3-[2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 91829573
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
(3S)-1-[(2,6-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 124568925
1-[(2,3-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 127247399
2-tert-butyl-5-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 71892441
1-[(5-bromofuran-2-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 122139250
1-ethyl-5-fluoro-2-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzimidazole
CID 95781193
6,8-dimethyl-2-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72936476
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-(1H-pyrazol-5-yl)piperidine
CID 95845269
1-(4-methoxyphenyl)-2-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzimidazole
CID 95577174

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione (CID 95048544) is 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione is Cn1c(CN2CCC[C@@H](c3ccn[nH]3)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione?
The InChIKey is OYRKXVIDEUTNOJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-21-12(18-14-13(21)15(24)19-16(25)22(14)2)9-23-7-3-4-10(8-23)11-5-6-17-20-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,20)(H,19,24,25)/t10-/m1/s1.
What are the key properties of 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione?
3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 95048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).