3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C19H29N7O — CID 20903864

IUPAC3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1
InChIInChI=1S/C19H29N7O/c1-15-7-9-25(10-8-15)19(27)6-5-17-21-20-16-3-4-18(22-26(16)17)24-13-11-23(2)12-14-24/h3-4,15H,5-14H2,1-2H3
InChIKeyVQEAHQLCHFLABC-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.07
Rot. Bonds4

About 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 20903864) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID20903864
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1
InChIInChI=1S/C19H29N7O/c1-15-7-9-25(10-8-15)19(27)6-5-17-21-20-16-3-4-18(22-26(16)17)24-13-11-23(2)12-14-24/h3-4,15H,5-14H2,1-2H3
InChIKeyVQEAHQLCHFLABC-UHFFFAOYSA-N
XLogP1.07
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one;hydrochloride
CID 126460416
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126457851
ethyl 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
CID 155778760
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903738
1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
CID 20903642
N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 46344919
N-(3-methoxypropyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903896
N-(4-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903850
tert-butyl 3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]piperidine-1-carboxylate
CID 166050686
methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
CID 20903900
ethyl 1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
CID 20903808
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
CID 122176111

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 20903864) is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is VQEAHQLCHFLABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-15-7-9-25(10-8-15)19(27)6-5-17-21-20-16-3-4-18(22-26(16)17)24-13-11-23(2)12-14-24/h3-4,15H,5-14H2,1-2H3.
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 371.49 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 20903864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).