4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile

C23H20N6O — CID 46887895

IUPAC4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
SMILESCc1ccc(-n2cnc3c(N4CCOCC4)nc(-c4ccc(C#N)cc4)nc32)cc1
InChIInChI=1S/C23H20N6O/c1-16-2-8-19(9-3-16)29-15-25-20-22(28-10-12-30-13-11-28)26-21(27-23(20)29)18-6-4-17(14-24)5-7-18/h2-9,15H,10-13H2,1H3
InChIKeyRRAPMUIBWQKUHS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.50
Rot. Bonds3

About 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile

4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile (PubChem CID 46887895) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
PubChem CID46887895
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
SMILESCc1ccc(-n2cnc3c(N4CCOCC4)nc(-c4ccc(C#N)cc4)nc32)cc1
InChIInChI=1S/C23H20N6O/c1-16-2-8-19(9-3-16)29-15-25-20-22(28-10-12-30-13-11-28)26-21(27-23(20)29)18-6-4-17(14-24)5-7-18/h2-9,15H,10-13H2,1H3
InChIKeyRRAPMUIBWQKUHS-UHFFFAOYSA-N
XLogP3.50
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile?
The IUPAC name of 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile (CID 46887895) is 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile.
What is the SMILES notation for 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile?
The canonical SMILES for 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile is Cc1ccc(-n2cnc3c(N4CCOCC4)nc(-c4ccc(C#N)cc4)nc32)cc1.
What is the InChIKey of 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile?
The InChIKey is RRAPMUIBWQKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-16-2-8-19(9-3-16)29-15-25-20-22(28-10-12-30-13-11-28)26-21(27-23(20)29)18-6-4-17(14-24)5-7-18/h2-9,15H,10-13H2,1H3.
What are the key properties of 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile?
4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile is sourced from PubChem (CID 46887895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).