6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one

C13H20N6O — CID 90924967

IUPAC6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(CN3CCCC(C)C3)c2n1
InChIInChI=1S/C13H20N6O/c1-8-4-3-5-18(6-8)7-19-12-10(17-13(19)20)11(14)15-9(2)16-12/h8H,3-7H2,1-2H3,(H,17,20)(H2,14,15,16)
InChIKeyKEMAIAJJENORDE-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.70
Rot. Bonds2

About 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one

6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one (PubChem CID 90924967) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
PubChem CID90924967
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(CN3CCCC(C)C3)c2n1
InChIInChI=1S/C13H20N6O/c1-8-4-3-5-18(6-8)7-19-12-10(17-13(19)20)11(14)15-9(2)16-12/h8H,3-7H2,1-2H3,(H,17,20)(H2,14,15,16)
InChIKeyKEMAIAJJENORDE-UHFFFAOYSA-N
XLogP0.70
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 159992710
6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one
CID 161424740
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
6-amino-1-(2-methoxyethyl)-5-[2-(3-methylpiperidin-1-yl)acetyl]pyrimidine-2,4-dione
CID 24564922
6-amino-2-methyl-9-phenyl-7H-purin-8-one
CID 174885832
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 122564730
6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
CID 158101687
4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334235

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one (CID 90924967) is 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(CN3CCCC(C)C3)c2n1.
What is the InChIKey of 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one?
The InChIKey is KEMAIAJJENORDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-8-4-3-5-18(6-8)7-19-12-10(17-13(19)20)11(14)15-9(2)16-12/h8H,3-7H2,1-2H3,(H,17,20)(H2,14,15,16).
What are the key properties of 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one?
6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one has a molecular weight of 276.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-9-[(3-methylpiperidin-1-yl)methyl]-7H-purin-8-one is sourced from PubChem (CID 90924967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).