3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine

C28H32FN9O2 — CID 10302585

IUPAC3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5C)nc43)CC2)c(F)c1
InChIInChI=1S/C28H32FN9O2/c1-19-5-3-4-6-21(19)25-32-27-24-26(33-28(30)38(27)34-25)37(18-31-24)14-11-35-9-12-36(13-10-35)23-8-7-20(17-22(23)29)40-16-15-39-2/h3-8,17-18H,9-16H2,1-2H3,(H2,30,33)
InChIKeyRXKAEPQZHNXVLJ-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.02
Rot. Bonds9

About 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10302585) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10302585
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Name3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5C)nc43)CC2)c(F)c1
InChIInChI=1S/C28H32FN9O2/c1-19-5-3-4-6-21(19)25-32-27-24-26(33-28(30)38(27)34-25)37(18-31-24)14-11-35-9-12-36(13-10-35)23-8-7-20(17-22(23)29)40-16-15-39-2/h3-8,17-18H,9-16H2,1-2H3,(H2,30,33)
InChIKeyRXKAEPQZHNXVLJ-UHFFFAOYSA-N
XLogP3.02
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10302585) is 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine is COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccc5C)nc43)CC2)c(F)c1.
What is the InChIKey of 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is RXKAEPQZHNXVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-19-5-3-4-6-21(19)25-32-27-24-26(33-28(30)38(27)34-25)37(18-31-24)14-11-35-9-12-36(13-10-35)23-8-7-20(17-22(23)29)40-16-15-39-2/h3-8,17-18H,9-16H2,1-2H3,(H2,30,33).
What are the key properties of 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 545.62 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10302585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).