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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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).