9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

C18H20N6O — CID 24778439

IUPAC9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21
InChIInChI=1S/C18H20N6O/c1-3-4-9-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3,(H,20,22,23)
InChIKeyPOVXXMYAQGIGCL-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.12
Rot. Bonds7

About 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (PubChem CID 24778439) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
PubChem CID24778439
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21
InChIInChI=1S/C18H20N6O/c1-3-4-9-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3,(H,20,22,23)
InChIKeyPOVXXMYAQGIGCL-UHFFFAOYSA-N
XLogP3.12
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
Olomoucine Ii
CID 5494414
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine
CID 694963
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

Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (CID 24778439) is 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is CCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21.
What is the InChIKey of 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The InChIKey is POVXXMYAQGIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-4-9-24-12-21-16-17(22-15(10-19)23-18(16)24)20-11-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9,11H2,1-2H3,(H,20,22,23).
What are the key properties of 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24778439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).