9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine

C17H21N5O — CID 5289228

IUPAC9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)
InChIKeyBWLWUGBHOXIUBP-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.81
Rot. Bonds6

About 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine

9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine (PubChem CID 5289228) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine
PubChem CID5289228
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine
SMILESCCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)
InChIKeyBWLWUGBHOXIUBP-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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Related Compounds

9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 448965
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-{6-[(4-ethoxybenzyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538949

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine (CID 5289228) is 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine is CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is BWLWUGBHOXIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine?
9-butyl-8-[(3-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-[(3-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 5289228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).