(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one

C21H26N6O2 — CID 51526576

IUPAC(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-14-11-15(2)13-18(12-14)29-16(3)21(28)26-9-7-25(8-10-26)20-6-5-19-23-22-17(4)27(19)24-20/h5-6,11-13,16H,7-10H2,1-4H3/t16-/m0/s1
InChIKeyOVEPJZRXSLCZEY-INIZCTEOSA-N
MW394.48 g/mol
LogP2.17
Rot. Bonds4

About (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one

(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one (PubChem CID 51526576) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
PubChem CID51526576
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
SMILESCc1cc(C)cc(O[C@@H](C)C(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-14-11-15(2)13-18(12-14)29-16(3)21(28)26-9-7-25(8-10-26)20-6-5-19-23-22-17(4)27(19)24-20/h5-6,11-13,16H,7-10H2,1-4H3/t16-/m0/s1
InChIKeyOVEPJZRXSLCZEY-INIZCTEOSA-N
XLogP2.17
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethylphenoxy)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 121060531
2-(3,5-dimethylphenoxy)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 90539426
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60520649
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
[(1S,2R)-2-aminocyclopentyl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 124696197
6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 20880723
(2-amino-1,3-dihydroinden-2-yl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 75496852
(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801416
N-[(1S)-1-cyclopropylethyl]-2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 95347251
2-phenoxy-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 71799914
1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 16822756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one (CID 51526576) is (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one is Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one?
The InChIKey is OVEPJZRXSLCZEY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-11-15(2)13-18(12-14)29-16(3)21(28)26-9-7-25(8-10-26)20-6-5-19-23-22-17(4)27(19)24-20/h5-6,11-13,16H,7-10H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one?
(2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 51526576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).