5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C24H21N5O3 — CID 118537790

IUPAC5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1ccc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cc1
InChIInChI=1S/C24H21N5O3/c1-30-18-5-2-15(3-6-18)23-28-22-21(26-14-27-24(22)29-23)16-4-7-20(17(12-16)13-25)32-19-8-10-31-11-9-19/h2-7,12,14,19H,8-11H2,1H3,(H,26,27,28,29)
InChIKeyDUEQRTNLBPJYPF-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.12
Rot. Bonds5

About 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537790) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537790
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1ccc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cc1
InChIInChI=1S/C24H21N5O3/c1-30-18-5-2-15(3-6-18)23-28-22-21(26-14-27-24(22)29-23)16-4-7-20(17(12-16)13-25)32-19-8-10-31-11-9-19/h2-7,12,14,19H,8-11H2,1H3,(H,26,27,28,29)
InChIKeyDUEQRTNLBPJYPF-UHFFFAOYSA-N
XLogP4.12
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537790) is 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is COc1ccc(-c2nc3ncnc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3[nH]2)cc1.
What is the InChIKey of 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DUEQRTNLBPJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-30-18-5-2-15(3-6-18)23-28-22-21(26-14-27-24(22)29-23)16-4-7-20(17(12-16)13-25)32-19-8-10-31-11-9-19/h2-7,12,14,19H,8-11H2,1H3,(H,26,27,28,29).
What are the key properties of 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 427.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-methoxyphenyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).