[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

C20H18N6O — CID 91895670

IUPAC[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-c2cn(C)c3c(/N=N/Cc4ccncc4)ncnc23)c1
InChIInChI=1S/C20H18N6O/c1-26-12-17(15-4-3-5-16(10-15)27-2)18-19(26)20(23-13-22-18)25-24-11-14-6-8-21-9-7-14/h3-10,12-13H,11H2,1-2H3/b25-24+
InChIKeyZKXPQZDDINKFGH-OCOZRVBESA-N
MW358.41 g/mol
LogP4.32
Rot. Bonds5

About [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895670) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895670
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCOc1cccc(-c2cn(C)c3c(/N=N/Cc4ccncc4)ncnc23)c1
InChIInChI=1S/C20H18N6O/c1-26-12-17(15-4-3-5-16(10-15)27-2)18-19(26)20(23-13-22-18)25-24-11-14-6-8-21-9-7-14/h3-10,12-13H,11H2,1-2H3/b25-24+
InChIKeyZKXPQZDDINKFGH-OCOZRVBESA-N
XLogP4.32
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91895670) is [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is COc1cccc(-c2cn(C)c3c(/N=N/Cc4ccncc4)ncnc23)c1.
What is the InChIKey of [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is ZKXPQZDDINKFGH-OCOZRVBESA-N. The full InChI is InChI=1S/C20H18N6O/c1-26-12-17(15-4-3-5-16(10-15)27-2)18-19(26)20(23-13-22-18)25-24-11-14-6-8-21-9-7-14/h3-10,12-13H,11H2,1-2H3/b25-24+.
What are the key properties of [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 358.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).