2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine

C17H19F2N5O — CID 44578648

IUPAC2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
InChIInChI=1S/C17H19F2N5O/c1-3-4-7-25-17-22-15(20)14-16(23-17)24(9-21-14)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H2,20,22,23)
InChIKeyVKAFWYFTZZHVKE-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.22
Rot. Bonds6

About 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine

2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine (PubChem CID 44578648) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
PubChem CID44578648
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1
InChIInChI=1S/C17H19F2N5O/c1-3-4-7-25-17-22-15(20)14-16(23-17)24(9-21-14)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H2,20,22,23)
InChIKeyVKAFWYFTZZHVKE-UHFFFAOYSA-N
XLogP3.22
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The IUPAC name of 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine (CID 44578648) is 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine is CCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1.
What is the InChIKey of 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The InChIKey is VKAFWYFTZZHVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-3-4-7-25-17-22-15(20)14-16(23-17)24(9-21-14)8-11-12(18)6-5-10(2)13(11)19/h5-6,9H,3-4,7-8H2,1-2H3,(H2,20,22,23).
What are the key properties of 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine has a molecular weight of 347.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine is sourced from PubChem (CID 44578648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).