9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine

C18H15N7O — CID 53239971

IUPAC9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine
SMILESCOc1cccc(-n2cnc3c(NN=Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24)
InChIKeyVARGUUBRJVQGHK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.67
Rot. Bonds5

About 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine

9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine (PubChem CID 53239971) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine
PubChem CID53239971
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine
SMILESCOc1cccc(-n2cnc3c(NN=Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24)
InChIKeyVARGUUBRJVQGHK-UHFFFAOYSA-N
XLogP2.67
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine?
The IUPAC name of 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine (CID 53239971) is 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine.
What is the SMILES notation for 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine?
The canonical SMILES for 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine is COc1cccc(-n2cnc3c(NN=Cc4ccncc4)ncnc32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine?
The InChIKey is VARGUUBRJVQGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24).
What are the key properties of 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine?
9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine has a molecular weight of 345.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)purin-6-amine is sourced from PubChem (CID 53239971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).