9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

C17H21N5O — CID 5289227

IUPAC9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyNVYATAJRTRFKSW-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.81
Rot. Bonds6

About 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 5289227) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID5289227
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyNVYATAJRTRFKSW-UHFFFAOYSA-N
XLogP2.81
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine (CID 5289227) is 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine is CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is NVYATAJRTRFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine?
9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 311.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 5289227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).