2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol

C31H40N8O2 — CID 90332861

IUPAC2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol
SMILESNc1ccccc1-c1ccc(CNc2nc(N3CCN(CCOCCO)CC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C31H40N8O2/c32-27-8-4-3-7-26(27)24-11-9-23(10-12-24)21-33-29-28-30(39(22-34-28)25-5-1-2-6-25)36-31(35-29)38-15-13-37(14-16-38)17-19-41-20-18-40/h3-4,7-12,22,25,40H,1-2,5-6,13-21,32H2,(H,33,35,36)
InChIKeyAVIBQEQMQYIZFR-UHFFFAOYSA-N
MW556.72 g/mol
LogP3.93
Rot. Bonds11

About 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 90332861) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol
PubChem CID90332861
Molecular FormulaC31H40N8O2
Molecular Weight556.72 g/mol
Exact Mass556.33
IUPAC Name2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol
SMILESNc1ccccc1-c1ccc(CNc2nc(N3CCN(CCOCCO)CC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C31H40N8O2/c32-27-8-4-3-7-26(27)24-11-9-23(10-12-24)21-33-29-28-30(39(22-34-28)25-5-1-2-6-25)36-31(35-29)38-15-13-37(14-16-38)17-19-41-20-18-40/h3-4,7-12,22,25,40H,1-2,5-6,13-21,32H2,(H,33,35,36)
InChIKeyAVIBQEQMQYIZFR-UHFFFAOYSA-N
XLogP3.93
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.72
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol (CID 90332861) is 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol is Nc1ccccc1-c1ccc(CNc2nc(N3CCN(CCOCCO)CC3)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is AVIBQEQMQYIZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c32-27-8-4-3-7-26(27)24-11-9-23(10-12-24)21-33-29-28-30(39(22-34-28)25-5-1-2-6-25)36-31(35-29)38-15-13-37(14-16-38)17-19-41-20-18-40/h3-4,7-12,22,25,40H,1-2,5-6,13-21,32H2,(H,33,35,36).
What are the key properties of 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 556.72 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 90332861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).