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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Related Compounds

N4-methyl-N2-{2-methyl-1-[2-({3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}oxy)phenyl]-1H-indol-6-yl}pyrimidine-2,4-diamine
CID 121231410
N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
7H-Adenine, N-(o-methoxyphenyl)-
CID 52000
Nvp-abj688
CID 5288618
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
4-{1-ethyl-6-phenoxy-1H-imidazo[4,5-c]pyridin-2-yl}-1,2,5-oxadiazol-3-amine
CID 16099843
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
N-(4-methoxyphenyl)-1-methyl-1H-imidazo[4,5-c]pyridin-4-amine
CID 15266433
6-(Benzimidazol-1-Yl)-N-[5-[3-(Dimethylamino)propoxy]pyridin-2-Yl]pyrimidin-4-Amine
CID 76871873
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-5-(pyrazol-1-yl)imidazo[1,2-a]pyridine
CID 11689612
N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 134137307
6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 212794

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).