4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile

C26H21N7O — CID 70937551

IUPAC4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4nc[nH]c34)c(C)c2)cn1
InChIInChI=1S/C26H21N7O/c1-15-10-20(19-7-4-17(3)28-13-19)11-16(2)23(15)34-25-22-24(30-14-29-22)32-26(33-25)31-21-8-5-18(12-27)6-9-21/h4-11,13-14H,1-3H3,(H2,29,30,31,32,33)
InChIKeyJJWPRDFQGSJXQS-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.75
Rot. Bonds5

About 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile

4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile (PubChem CID 70937551) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
PubChem CID70937551
Molecular FormulaC26H21N7O
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4nc[nH]c34)c(C)c2)cn1
InChIInChI=1S/C26H21N7O/c1-15-10-20(19-7-4-17(3)28-13-19)11-16(2)23(15)34-25-22-24(30-14-29-22)32-26(33-25)31-21-8-5-18(12-27)6-9-21/h4-11,13-14H,1-3H3,(H2,29,30,31,32,33)
InChIKeyJJWPRDFQGSJXQS-UHFFFAOYSA-N
XLogP5.75
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile (CID 70937551) is 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile is Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4nc[nH]c34)c(C)c2)cn1.
What is the InChIKey of 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile?
The InChIKey is JJWPRDFQGSJXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c1-15-10-20(19-7-4-17(3)28-13-19)11-16(2)23(15)34-25-22-24(30-14-29-22)32-26(33-25)31-21-8-5-18(12-27)6-9-21/h4-11,13-14H,1-3H3,(H2,29,30,31,32,33).
What are the key properties of 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile?
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile has a molecular weight of 447.50 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 70937551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).