2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine

C23H29F3N6O2 — CID 25221019

IUPAC2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C23H29F3N6O2/c1-2-3-12-34-22-29-20(27-8-9-31-10-13-33-14-11-31)19-21(30-22)32(16-28-19)15-17-6-4-5-7-18(17)23(24,25)26/h4-7,16H,2-3,8-15H2,1H3,(H,27,29,30)
InChIKeyOAAXTNNONPTODT-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.82
Rot. Bonds10

About 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 25221019) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID25221019
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C23H29F3N6O2/c1-2-3-12-34-22-29-20(27-8-9-31-10-13-33-14-11-31)19-21(30-22)32(16-28-19)15-17-6-4-5-7-18(17)23(24,25)26/h4-7,16H,2-3,8-15H2,1H3,(H,27,29,30)
InChIKeyOAAXTNNONPTODT-UHFFFAOYSA-N
XLogP3.82
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 25221019) is 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1.
What is the InChIKey of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is OAAXTNNONPTODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-2-3-12-34-22-29-20(27-8-9-31-10-13-33-14-11-31)19-21(30-22)32(16-28-19)15-17-6-4-5-7-18(17)23(24,25)26/h4-7,16H,2-3,8-15H2,1H3,(H,27,29,30).
What are the key properties of 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 478.52 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(2-morpholin-4-ylethyl)-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 25221019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).