4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine

C18H12FN9 — CID 91520169

IUPAC4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(-c3ccnn4cnnc34)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12FN9/c19-12-3-1-11(2-4-12)16-13(14-5-7-21-18(20)24-14)9-27(26-16)15-6-8-23-28-10-22-25-17(15)28/h1-10H,(H2,20,21,24)
InChIKeyOFGWIUYHJIKOLJ-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.16
Rot. Bonds3

About 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine

4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 91520169) has the molecular formula C18H12FN9 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID91520169
Molecular FormulaC18H12FN9
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cn(-c3ccnn4cnnc34)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C18H12FN9/c19-12-3-1-11(2-4-12)16-13(14-5-7-21-18(20)24-14)9-27(26-16)15-6-8-23-28-10-22-25-17(15)28/h1-10H,(H2,20,21,24)
InChIKeyOFGWIUYHJIKOLJ-UHFFFAOYSA-N
XLogP2.16
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine (CID 91520169) is 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine is Nc1nccc(-c2cn(-c3ccnn4cnnc34)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is OFGWIUYHJIKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN9/c19-12-3-1-11(2-4-12)16-13(14-5-7-21-18(20)24-14)9-27(26-16)15-6-8-23-28-10-22-25-17(15)28/h1-10H,(H2,20,21,24).
What are the key properties of 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine?
4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 373.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-8-yl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 91520169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).