3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol

C24H25N5O — CID 54592274

IUPAC3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol
SMILESOc1cccc(CCn2cnc3c(Nc4ccccc4)nc(C4CCCC4)nc32)c1
InChIInChI=1S/C24H25N5O/c30-20-12-6-7-17(15-20)13-14-29-16-25-21-23(26-19-10-2-1-3-11-19)27-22(28-24(21)29)18-8-4-5-9-18/h1-3,6-7,10-12,15-16,18,30H,4-5,8-9,13-14H2,(H,26,27,28)
InChIKeyDBSRJBUCPZYNIO-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.18
Rot. Bonds6

About 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol

3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol (PubChem CID 54592274) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol.

Molecular Properties

Compound Name3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol
PubChem CID54592274
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol
SMILESOc1cccc(CCn2cnc3c(Nc4ccccc4)nc(C4CCCC4)nc32)c1
InChIInChI=1S/C24H25N5O/c30-20-12-6-7-17(15-20)13-14-29-16-25-21-23(26-19-10-2-1-3-11-19)27-22(28-24(21)29)18-8-4-5-9-18/h1-3,6-7,10-12,15-16,18,30H,4-5,8-9,13-14H2,(H,26,27,28)
InChIKeyDBSRJBUCPZYNIO-UHFFFAOYSA-N
XLogP5.18
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol?
The IUPAC name of 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol (CID 54592274) is 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol.
What is the SMILES notation for 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol?
The canonical SMILES for 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol is Oc1cccc(CCn2cnc3c(Nc4ccccc4)nc(C4CCCC4)nc32)c1.
What is the InChIKey of 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol?
The InChIKey is DBSRJBUCPZYNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c30-20-12-6-7-17(15-20)13-14-29-16-25-21-23(26-19-10-2-1-3-11-19)27-22(28-24(21)29)18-8-4-5-9-18/h1-3,6-7,10-12,15-16,18,30H,4-5,8-9,13-14H2,(H,26,27,28).
What are the key properties of 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol?
3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol has a molecular weight of 399.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-anilino-2-cyclopentylpurin-9-yl)ethyl]phenol is sourced from PubChem (CID 54592274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).