6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H26N8S — CID 163357069

IUPAC6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1nc(N2CCN(c3ccc4nnc(C)n4n3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C19H26N8S/c1-13-22-23-15-6-7-16(24-27(13)15)25-8-10-26(11-9-25)17-12-14(19(2,3)4)20-18(21-17)28-5/h6-7,12H,8-11H2,1-5H3
InChIKeyKTNXGUKEVYPSHI-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.57
Rot. Bonds3

About 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 163357069) has the molecular formula C19H26N8S and a molecular weight of 398.54 g/mol. Its IUPAC name is 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID163357069
Molecular FormulaC19H26N8S
Molecular Weight398.54 g/mol
Exact Mass398.20
IUPAC Name6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCSc1nc(N2CCN(c3ccc4nnc(C)n4n3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C19H26N8S/c1-13-22-23-15-6-7-16(24-27(13)15)25-8-10-26(11-9-25)17-12-14(19(2,3)4)20-18(21-17)28-5/h6-7,12H,8-11H2,1-5H3
InChIKeyKTNXGUKEVYPSHI-UHFFFAOYSA-N
XLogP2.57
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 20880723
3-methyl-6-[4-(2-methylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155975191
3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60520649
3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308432
3-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308225
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553
4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 163354158
6-(4-but-3-ynylpiperazin-1-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133407069
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
4-[2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 146074635
6-[4-(2-tert-butyl-5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 163344675

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 163357069) is 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is CSc1nc(N2CCN(c3ccc4nnc(C)n4n3)CC2)cc(C(C)(C)C)n1.
What is the InChIKey of 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KTNXGUKEVYPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8S/c1-13-22-23-15-6-7-16(24-27(13)15)25-8-10-26(11-9-25)17-12-14(19(2,3)4)20-18(21-17)28-5/h6-7,12H,8-11H2,1-5H3.
What are the key properties of 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 398.54 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 163357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).