2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine

C19H24ClN5O2 — CID 23158497

IUPAC2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(CCOc3ccc(CCCl)cc3)c2n1
InChIInChI=1S/C19H24ClN5O2/c1-2-3-11-27-19-23-17(21)16-18(24-19)25(13-22-16)10-12-26-15-6-4-14(5-7-15)8-9-20/h4-7,13H,2-3,8-12H2,1H3,(H2,21,23,24)
InChIKeyQBQLRLCMFQADGA-UHFFFAOYSA-N
MW389.89 g/mol
LogP3.45
Rot. Bonds10

About 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine

2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine (PubChem CID 23158497) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
PubChem CID23158497
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(CCOc3ccc(CCCl)cc3)c2n1
InChIInChI=1S/C19H24ClN5O2/c1-2-3-11-27-19-23-17(21)16-18(24-19)25(13-22-16)10-12-26-15-6-4-14(5-7-15)8-9-20/h4-7,13H,2-3,8-12H2,1H3,(H2,21,23,24)
InChIKeyQBQLRLCMFQADGA-UHFFFAOYSA-N
XLogP3.45
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 53.45
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-[(E)-hept-4-enyl]-2-(2-phenylethoxy)purin-6-amine
CID 18440388
CID 159412447
CID 159412447
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
methyl 4-[2-(2-butoxy-6-methylpurin-9-yl)ethoxy]benzoate
CID 143113072
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine?
The IUPAC name of 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine (CID 23158497) is 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine?
The canonical SMILES for 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine is CCCCOc1nc(N)c2ncn(CCOc3ccc(CCCl)cc3)c2n1.
What is the InChIKey of 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine?
The InChIKey is QBQLRLCMFQADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-2-3-11-27-19-23-17(21)16-18(24-19)25(13-22-16)10-12-26-15-6-4-14(5-7-15)8-9-20/h4-7,13H,2-3,8-12H2,1H3,(H2,21,23,24).
What are the key properties of 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine?
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine has a molecular weight of 389.89 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine is sourced from PubChem (CID 23158497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).