9-benzyl-8-methoxy-2-pentoxypurin-6-amine

C18H23N5O2 — CID 11024299

IUPAC9-benzyl-8-methoxy-2-pentoxypurin-6-amine
SMILESCCCCCOc1nc(N)c2nc(OC)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H23N5O2/c1-3-4-8-11-25-17-21-15(19)14-16(22-17)23(18(20-14)24-2)12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyKEADUPCOLIYMPZ-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.03
Rot. Bonds8

About 9-benzyl-8-methoxy-2-pentoxypurin-6-amine

9-benzyl-8-methoxy-2-pentoxypurin-6-amine (PubChem CID 11024299) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 9-benzyl-8-methoxy-2-pentoxypurin-6-amine.

Molecular Properties

Compound Name9-benzyl-8-methoxy-2-pentoxypurin-6-amine
PubChem CID11024299
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name9-benzyl-8-methoxy-2-pentoxypurin-6-amine
SMILESCCCCCOc1nc(N)c2nc(OC)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H23N5O2/c1-3-4-8-11-25-17-21-15(19)14-16(22-17)23(18(20-14)24-2)12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyKEADUPCOLIYMPZ-UHFFFAOYSA-N
XLogP3.03
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]-3-methoxyphenyl]ethanol
CID 170741806
2-butoxy-8-methoxy-9-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]purin-6-amine
CID 58234612
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
CID 22928887
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
2-butoxy-8-methoxy-9-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]purin-6-amine
CID 58234533
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-methoxy-2-pentoxypurin-6-amine?
The IUPAC name of 9-benzyl-8-methoxy-2-pentoxypurin-6-amine (CID 11024299) is 9-benzyl-8-methoxy-2-pentoxypurin-6-amine.
What is the SMILES notation for 9-benzyl-8-methoxy-2-pentoxypurin-6-amine?
The canonical SMILES for 9-benzyl-8-methoxy-2-pentoxypurin-6-amine is CCCCCOc1nc(N)c2nc(OC)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-8-methoxy-2-pentoxypurin-6-amine?
The InChIKey is KEADUPCOLIYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-4-8-11-25-17-21-15(19)14-16(22-17)23(18(20-14)24-2)12-13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 9-benzyl-8-methoxy-2-pentoxypurin-6-amine?
9-benzyl-8-methoxy-2-pentoxypurin-6-amine has a molecular weight of 341.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-methoxy-2-pentoxypurin-6-amine is sourced from PubChem (CID 11024299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).