6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one

C24H28N6O3 — CID 154702443

IUPAC6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CNC)c4)c3)c2n1
InChIInChI=1S/C24H28N6O3/c1-3-4-11-32-23-28-21(25)20-22(29-23)30(24(31)27-20)15-17-8-6-10-19(13-17)33-18-9-5-7-16(12-18)14-26-2/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3,(H,27,31)(H2,25,28,29)
InChIKeyVKKIBECUGUKYEE-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.44
Rot. Bonds10

About 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one (PubChem CID 154702443) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
PubChem CID154702443
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CNC)c4)c3)c2n1
InChIInChI=1S/C24H28N6O3/c1-3-4-11-32-23-28-21(25)20-22(29-23)30(24(31)27-20)15-17-8-6-10-19(13-17)33-18-9-5-7-16(12-18)14-26-2/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3,(H,27,31)(H2,25,28,29)
InChIKeyVKKIBECUGUKYEE-UHFFFAOYSA-N
XLogP3.44
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
CID 154702413
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
2-[6-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]acetonitrile
CID 23158773
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one (CID 154702443) is 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CNC)c4)c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one?
The InChIKey is VKKIBECUGUKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-3-4-11-32-23-28-21(25)20-22(29-23)30(24(31)27-20)15-17-8-6-10-19(13-17)33-18-9-5-7-16(12-18)14-26-2/h5-10,12-13,26H,3-4,11,14-15H2,1-2H3,(H,27,31)(H2,25,28,29).
What are the key properties of 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one has a molecular weight of 448.53 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).