6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

C23H26N6O2 — CID 159913053

IUPAC6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC(C)C)cc4)nc3)c2n1
InChIInChI=1S/C23H26N6O2/c1-14(2)4-5-16-6-9-18(10-7-16)31-19-11-8-17(12-25-19)13-29-22-20(28-23(29)30)21(24)26-15(3)27-22/h6-12,14H,4-5,13H2,1-3H3,(H,28,30)(H2,24,26,27)
InChIKeyZIKSYMLXPLQHDN-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.83
Rot. Bonds7

About 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 159913053) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID159913053
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC(C)C)cc4)nc3)c2n1
InChIInChI=1S/C23H26N6O2/c1-14(2)4-5-16-6-9-18(10-7-16)31-19-11-8-17(12-25-19)13-29-22-20(28-23(29)30)21(24)26-15(3)27-22/h6-12,14H,4-5,13H2,1-3H3,(H,28,30)(H2,24,26,27)
InChIKeyZIKSYMLXPLQHDN-UHFFFAOYSA-N
XLogP3.83
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 147547385
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 159048868
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702403
6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 158752683
6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747086
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
6-amino-2-methyl-9-[[4-[[6-[(piperidin-4-ylamino)methyl]-2-pyridinyl]oxy]phenyl]methyl]-7H-purin-8-one
CID 159807240
6-amino-9-[[3-fluoro-4-[4-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747089
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
6-amino-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 159992710

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 159913053) is 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC(C)C)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is ZIKSYMLXPLQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14(2)4-5-16-6-9-18(10-7-16)31-19-11-8-17(12-25-19)13-29-22-20(28-23(29)30)21(24)26-15(3)27-22/h6-12,14H,4-5,13H2,1-3H3,(H,28,30)(H2,24,26,27).
What are the key properties of 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 418.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 159913053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).