2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol

C20H27N5O4 — CID 170741806

IUPAC2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CCO)cc3OC)c2n1
InChIInChI=1S/C20H27N5O4/c1-4-5-10-29-19-23-17(21)16-18(24-19)25(20(22-16)28-3)12-14-7-6-13(8-9-26)11-15(14)27-2/h6-7,11,26H,4-5,8-10,12H2,1-3H3,(H2,21,23,24)
InChIKeyVZKYLAUMBGWTQJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.19
Rot. Bonds10

About 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol

2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol (PubChem CID 170741806) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
PubChem CID170741806
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CCO)cc3OC)c2n1
InChIInChI=1S/C20H27N5O4/c1-4-5-10-29-19-23-17(21)16-18(24-19)25(20(22-16)28-3)12-14-7-6-13(8-9-26)11-15(14)27-2/h6-7,11,26H,4-5,8-10,12H2,1-3H3,(H2,21,23,24)
InChIKeyVZKYLAUMBGWTQJ-UHFFFAOYSA-N
XLogP2.19
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol with MolForge

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Related Compounds

9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol?
The IUPAC name of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol (CID 170741806) is 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol.
What is the SMILES notation for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol?
The canonical SMILES for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol is CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CCO)cc3OC)c2n1.
What is the InChIKey of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol?
The InChIKey is VZKYLAUMBGWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-5-10-29-19-23-17(21)16-18(24-19)25(20(22-16)28-3)12-14-7-6-13(8-9-26)11-15(14)27-2/h6-7,11,26H,4-5,8-10,12H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol?
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol has a molecular weight of 401.47 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol is sourced from PubChem (CID 170741806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).