9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile

C25H32N8O — CID 5288618

IUPAC9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
SMILESCN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
InChIKeyVWGLHPDSAYQVRM-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.57
Rot. Bonds8

About 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile

9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile (PubChem CID 5288618) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
PubChem CID5288618
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile
SMILESCN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
InChIKeyVWGLHPDSAYQVRM-UHFFFAOYSA-N
XLogP3.57
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.57
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

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
4-[2-Methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335939
9-Cyclopentyl-6-(2-(3-imidazol-1-yl-propoxy)-phenylamino)-9H-purine-2-carbonitrile
CID 11464526
7H-Adenine, N-(o-methoxyphenyl)-
CID 52000
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335801
6-N-cyclohexyl-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 46927301
N6-cyclohexyl-N2-(2-methoxy-4-piperazin-1-yl-phenyl)-9H-purine-2,6-diamine
CID 68452965
6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 69181574
6-[4-(4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 756705
6-(Benzimidazol-1-Yl)-N-[5-[3-(Dimethylamino)propoxy]pyridin-2-Yl]pyrimidin-4-Amine
CID 76871873

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile?
The IUPAC name of 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile (CID 5288618) is 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile?
The canonical SMILES for 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile is CN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile?
The InChIKey is VWGLHPDSAYQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30).
What are the key properties of 9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile?
9-cyclopentyl-6-[2-[3-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile has a molecular weight of 460.59 g/mol, XLogP of 3.57, 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-(4-methylpiperazin-1-yl)propoxy]anilino]purine-2-carbonitrile is sourced from PubChem (CID 5288618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).