9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile

C29H33N7O3 — CID 11375956

IUPAC9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile
SMILESCOCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C29H33N7O3/c1-37-16-14-31-15-17-38-23-12-10-21(11-13-23)19-39-25-9-5-4-8-24(25)33-28-27-29(35-26(18-30)34-28)36(20-32-27)22-6-2-3-7-22/h4-5,8-13,20,22,31H,2-3,6-7,14-17,19H2,1H3,(H,33,34,35)
InChIKeyMLAYQZHQPOWWIL-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.75
Rot. Bonds13

About 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile

9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile (PubChem CID 11375956) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile
PubChem CID11375956
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile
SMILESCOCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C29H33N7O3/c1-37-16-14-31-15-17-38-23-12-10-21(11-13-23)19-39-25-9-5-4-8-24(25)33-28-27-29(35-26(18-30)34-28)36(20-32-27)22-6-2-3-7-22/h4-5,8-13,20,22,31H,2-3,6-7,14-17,19H2,1H3,(H,33,34,35)
InChIKeyMLAYQZHQPOWWIL-UHFFFAOYSA-N
XLogP4.75
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile?
The IUPAC name of 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile (CID 11375956) is 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile.
What is the SMILES notation for 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile?
The canonical SMILES for 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile is COCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile?
The InChIKey is MLAYQZHQPOWWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-37-16-14-31-15-17-38-23-12-10-21(11-13-23)19-39-25-9-5-4-8-24(25)33-28-27-29(35-26(18-30)34-28)36(20-32-27)22-6-2-3-7-22/h4-5,8-13,20,22,31H,2-3,6-7,14-17,19H2,1H3,(H,33,34,35).
What are the key properties of 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile?
9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile has a molecular weight of 527.63 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-6-[2-[[4-[2-(2-methoxyethylamino)ethoxy]phenyl]methoxy]anilino]purine-2-carbonitrile is sourced from PubChem (CID 11375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).