4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile

C21H22N6 — CID 56682685

IUPAC4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(C#N)cc3)c2n1
InChIInChI=1S/C21H22N6/c1-12-23-20(26-18(15-5-6-15)16-7-8-16)19-21(24-12)27(13(2)25-19)17-9-3-14(11-22)4-10-17/h3-4,9-10,15-16,18H,5-8H2,1-2H3,(H,23,24,26)
InChIKeyLAKFONGEXFWJAI-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.90
Rot. Bonds5

About 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile

4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile (PubChem CID 56682685) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile
PubChem CID56682685
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(C#N)cc3)c2n1
InChIInChI=1S/C21H22N6/c1-12-23-20(26-18(15-5-6-15)16-7-8-16)19-21(24-12)27(13(2)25-19)17-9-3-14(11-22)4-10-17/h3-4,9-10,15-16,18H,5-8H2,1-2H3,(H,23,24,26)
InChIKeyLAKFONGEXFWJAI-UHFFFAOYSA-N
XLogP3.90
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile?
The IUPAC name of 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile (CID 56682685) is 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile.
What is the SMILES notation for 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile?
The canonical SMILES for 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile is Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(C#N)cc3)c2n1.
What is the InChIKey of 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile?
The InChIKey is LAKFONGEXFWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-12-23-20(26-18(15-5-6-15)16-7-8-16)19-21(24-12)27(13(2)25-19)17-9-3-14(11-22)4-10-17/h3-4,9-10,15-16,18H,5-8H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile?
4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile is sourced from PubChem (CID 56682685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).