6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one

C26H29N5O3 — CID 158101687

IUPAC6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CCC5CCOCC5)c4)c3)c2n1
InChIInChI=1S/C26H29N5O3/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)9-8-18-10-12-33-13-11-18/h2-7,14-15,18H,8-13,16H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeyXZTMSEQXTKRSKT-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.21
Rot. Bonds7

About 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one

6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one (PubChem CID 158101687) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
PubChem CID158101687
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one
SMILESCc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CCC5CCOCC5)c4)c3)c2n1
InChIInChI=1S/C26H29N5O3/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)9-8-18-10-12-33-13-11-18/h2-7,14-15,18H,8-13,16H2,1H3,(H,30,32)(H2,27,28,29)
InChIKeyXZTMSEQXTKRSKT-UHFFFAOYSA-N
XLogP4.21
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

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-9-[[3-[3-(cyclohexylmethyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one
CID 159992710
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-2-methyl-9-[[4-[[6-[(piperidin-4-ylamino)methyl]-2-pyridinyl]oxy]phenyl]methyl]-7H-purin-8-one
CID 159807240
6-amino-9-[[1-(3-cyclopropylpropyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[1-(2-hydroxyethyl)benzotriazol-5-yl]methyl]-2-methyl-7H-purin-8-one
CID 159739590
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-9-[[3-fluoro-4-(4-pentylphenoxy)phenyl]methyl]-2-methyl-7H-purin-8-one
CID 158747086
6-amino-2-methyl-9-[[6-[4-(3-methylbutyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 159913053
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
6-amino-9-[3-(oxan-4-yl)propyl]-2-[(2R)-pentan-2-yl]oxy-7H-purin-8-one
CID 25024571
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
CID 18332722

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one (CID 158101687) is 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one is Cc1nc(N)c2[nH]c(=O)n(Cc3cccc(Oc4cccc(CCC5CCOCC5)c4)c3)c2n1.
What is the InChIKey of 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
The InChIKey is XZTMSEQXTKRSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-28-24(27)23-25(29-17)31(26(32)30-23)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)9-8-18-10-12-33-13-11-18/h2-7,14-15,18H,8-13,16H2,1H3,(H,30,32)(H2,27,28,29).
What are the key properties of 6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one?
6-amino-2-methyl-9-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one has a molecular weight of 459.55 g/mol, XLogP of 4.21, 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-[[3-[3-[2-(oxan-4-yl)ethyl]phenoxy]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 158101687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).