8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione

C14H20N6O3 — CID 122566965

IUPAC8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCC(=O)N1CCCC(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1
InChIInChI=1S/C14H20N6O3/c1-8(21)20-6-4-5-9(7-20)15-13-16-11-10(18(13)2)12(22)17-14(23)19(11)3/h9H,4-7H2,1-3H3,(H,15,16)(H,17,22,23)
InChIKeyHASSATGBHAFHGS-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.62
Rot. Bonds2

About 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione

8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 122566965) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID122566965
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCC(=O)N1CCCC(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1
InChIInChI=1S/C14H20N6O3/c1-8(21)20-6-4-5-9(7-20)15-13-16-11-10(18(13)2)12(22)17-14(23)19(11)3/h9H,4-7H2,1-3H3,(H,15,16)(H,17,22,23)
InChIKeyHASSATGBHAFHGS-UHFFFAOYSA-N
XLogP-0.62
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-dimethyl-8-[[(3R)-1-phenylpyrrolidin-3-yl]amino]purine-2,6-dione
CID 97075217
3,7-dimethyl-8-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purine-2,6-dione
CID 95313494
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
8-[[(1R,2S)-2-(aminomethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 154864923
8-[[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 122559941
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
8-(2,3-dihydro-1-benzofuran-3-ylamino)-3,7-dimethylpurine-2,6-dione
CID 146131202
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
1-[(3S)-3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 172646124
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301

Frequently Asked Questions

What is the IUPAC name of 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione (CID 122566965) is 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione is CC(=O)N1CCCC(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1.
What is the InChIKey of 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HASSATGBHAFHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-8(21)20-6-4-5-9(7-20)15-13-16-11-10(18(13)2)12(22)17-14(23)19(11)3/h9H,4-7H2,1-3H3,(H,15,16)(H,17,22,23).
What are the key properties of 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione?
8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 320.35 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-acetylpiperidin-3-yl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 122566965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).