9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine

C26H29N7O — CID 71450044

IUPAC9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine
SMILESc1ccc(Nc2nc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3n2C2CCCC2)cc1
InChIInChI=1S/C26H29N7O/c1-2-6-19(7-3-1)29-26-30-23-18-27-25(31-24(23)33(26)22-8-4-5-9-22)28-20-10-12-21(13-11-20)32-14-16-34-17-15-32/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H,29,30)(H,27,28,31)
InChIKeyRRAOKNRZBNRGBF-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.27
Rot. Bonds6

About 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine

9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine (PubChem CID 71450044) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine
PubChem CID71450044
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine
SMILESc1ccc(Nc2nc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3n2C2CCCC2)cc1
InChIInChI=1S/C26H29N7O/c1-2-6-19(7-3-1)29-26-30-23-18-27-25(31-24(23)33(26)22-8-4-5-9-22)28-20-10-12-21(13-11-20)32-14-16-34-17-15-32/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H,29,30)(H,27,28,31)
InChIKeyRRAOKNRZBNRGBF-UHFFFAOYSA-N
XLogP5.27
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine (CID 71450044) is 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine is c1ccc(Nc2nc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3n2C2CCCC2)cc1.
What is the InChIKey of 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine?
The InChIKey is RRAOKNRZBNRGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-2-6-19(7-3-1)29-26-30-23-18-27-25(31-24(23)33(26)22-8-4-5-9-22)28-20-10-12-21(13-11-20)32-14-16-34-17-15-32/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H,29,30)(H,27,28,31).
What are the key properties of 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine?
9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine has a molecular weight of 455.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-8-N-phenylpurine-2,8-diamine is sourced from PubChem (CID 71450044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).