9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile

C23H24N8O — CID 11464526

IUPAC9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
InChIKeyJJNKDTWKWYLERH-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.22
Rot. Bonds8

About 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile

9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile (PubChem CID 11464526) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile
PubChem CID11464526
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
InChIKeyJJNKDTWKWYLERH-UHFFFAOYSA-N
XLogP4.22
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile?
The IUPAC name of 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile (CID 11464526) is 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile?
The canonical SMILES for 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile is N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile?
The InChIKey is JJNKDTWKWYLERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29).
What are the key properties of 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile?
9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile is sourced from PubChem (CID 11464526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).