3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C22H22FN9O — CID 133354947

IUPAC3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc2nnc(-c3ccccc3F)n2n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22FN9O/c23-17-5-2-1-4-16(17)21-28-27-19-7-6-18(29-32(19)21)24-11-8-20(33)30-12-14-31(15-13-30)22-25-9-3-10-26-22/h1-7,9-10H,8,11-15H2,(H,24,29)
InChIKeyZGRJVKFRJFQELI-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.87
Rot. Bonds6

About 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 133354947) has the molecular formula C22H22FN9O and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID133354947
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc2nnc(-c3ccccc3F)n2n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H22FN9O/c23-17-5-2-1-4-16(17)21-28-27-19-7-6-18(29-32(19)21)24-11-8-20(33)30-12-14-31(15-13-30)22-25-9-3-10-26-22/h1-7,9-10H,8,11-15H2,(H,24,29)
InChIKeyZGRJVKFRJFQELI-UHFFFAOYSA-N
XLogP1.87
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 52744781
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
N-benzyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]acetamide
CID 47072300
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126768636
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
3-(2-fluorophenyl)-N-[(2-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133439655
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(2-fluorophenyl)-N-[(2-phenyloxolan-3-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133353323
3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 20957289
3-(2-fluorophenyl)-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95153932
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-3-methylpentanamide
CID 133443774

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 133354947) is 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1ccc2nnc(-c3ccccc3F)n2n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ZGRJVKFRJFQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O/c23-17-5-2-1-4-16(17)21-28-27-19-7-6-18(29-32(19)21)24-11-8-20(33)30-12-14-31(15-13-30)22-25-9-3-10-26-22/h1-7,9-10H,8,11-15H2,(H,24,29).
What are the key properties of 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 447.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 133354947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).