9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine

C17H19N5O — CID 5326846

IUPAC9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine
SMILESC/C=C\Cn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C17H19N5O/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/h3-7,9,11H,8,10H2,1-2H3,(H2,18,19,20)/b4-3-
InChIKeyFMFQHDCXTJQDHQ-ARJAWSKDSA-N
MW309.37 g/mol
LogP2.58
Rot. Bonds5

About 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine

9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine (PubChem CID 5326846) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine
PubChem CID5326846
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine
SMILESC/C=C\Cn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21
InChIInChI=1S/C17H19N5O/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/h3-7,9,11H,8,10H2,1-2H3,(H2,18,19,20)/b4-3-
InChIKeyFMFQHDCXTJQDHQ-ARJAWSKDSA-N
XLogP2.58
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-bromo-5-methoxyphenyl)methyl]-9-(4-methylpent-3-enyl)purin-6-amine
CID 67229792
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
4-[(6-amino-9-butylpurin-8-yl)methyl]-2,6-dimethoxyphenol
CID 71055878
3-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141979
3-(2,2-dimethylpropyl)-2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridine
CID 117165060
6-[(3-methoxyphenyl)methoxy]pyrimidin-4-amine
CID 80868695
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
[5-[(3-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475274
3-tert-butyl-2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridine
CID 117165077
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848
7-methoxy-3-[(3-methoxyphenyl)methyl]imidazo[1,5-a]pyridine
CID 117143075
N-[(3-methoxyphenyl)methyl]-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7424163

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine (CID 5326846) is 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine is C/C=C\Cn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21.
What is the InChIKey of 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is FMFQHDCXTJQDHQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C17H19N5O/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/h3-7,9,11H,8,10H2,1-2H3,(H2,18,19,20)/b4-3-.
What are the key properties of 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine?
9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 309.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-but-2-enyl]-8-[(3-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 5326846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).