6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C24H26FN7 — CID 44522103

IUPAC6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H26FN7/c1-3-20-17(2)27-24-28-21(16-18-7-6-8-19(25)15-18)29-32(24)23(20)31-13-11-30(12-14-31)22-9-4-5-10-26-22/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFRKOWKUKABBUCB-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.45
Rot. Bonds5

About 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 44522103) has the molecular formula C24H26FN7 and a molecular weight of 431.52 g/mol. Its IUPAC name is 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID44522103
Molecular FormulaC24H26FN7
Molecular Weight431.52 g/mol
Exact Mass431.22
IUPAC Name6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H26FN7/c1-3-20-17(2)27-24-28-21(16-18-7-6-8-19(25)15-18)29-32(24)23(20)31-13-11-30(12-14-31)22-9-4-5-10-26-22/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyFRKOWKUKABBUCB-UHFFFAOYSA-N
XLogP3.45
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 44522103) is 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FRKOWKUKABBUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7/c1-3-20-17(2)27-24-28-21(16-18-7-6-8-19(25)15-18)29-32(24)23(20)31-13-11-30(12-14-31)22-9-4-5-10-26-22/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 431.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 44522103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).