2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine

C14H22ClN5O2 — CID 135129626

IUPAC2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine
SMILESCCCCOc1nc(NC)c2nc(OC)n(CCCCl)c2n1
InChIInChI=1S/C14H22ClN5O2/c1-4-5-9-22-13-18-11(16-2)10-12(19-13)20(8-6-7-15)14(17-10)21-3/h4-9H2,1-3H3,(H,16,18,19)
InChIKeySWWVGYDJSDIOJD-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.68
Rot. Bonds9

About 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine

2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine (PubChem CID 135129626) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine
PubChem CID135129626
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine
SMILESCCCCOc1nc(NC)c2nc(OC)n(CCCCl)c2n1
InChIInChI=1S/C14H22ClN5O2/c1-4-5-9-22-13-18-11(16-2)10-12(19-13)20(8-6-7-15)14(17-10)21-3/h4-9H2,1-3H3,(H,16,18,19)
InChIKeySWWVGYDJSDIOJD-UHFFFAOYSA-N
XLogP2.68
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
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-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
2-butoxy-N-methyl-9-(oxan-2-yl)purin-6-amine
CID 129302030
2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
CID 67389795
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine?
The IUPAC name of 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine (CID 135129626) is 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine.
What is the SMILES notation for 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine?
The canonical SMILES for 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine is CCCCOc1nc(NC)c2nc(OC)n(CCCCl)c2n1.
What is the InChIKey of 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine?
The InChIKey is SWWVGYDJSDIOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-4-5-9-22-13-18-11(16-2)10-12(19-13)20(8-6-7-15)14(17-10)21-3/h4-9H2,1-3H3,(H,16,18,19).
What are the key properties of 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine?
2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine has a molecular weight of 327.82 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-(3-chloropropyl)-8-methoxy-N-methylpurin-6-amine is sourced from PubChem (CID 135129626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).