1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine

C23H27N7 — CID 126922517

IUPAC1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNCc4ccnc5ccccc45)C3)nn12
InChIInChI=1S/C23H27N7/c1-23(2,3)22-27-26-20-8-9-21(28-30(20)22)29-14-16(15-29)12-24-13-17-10-11-25-19-7-5-4-6-18(17)19/h4-11,16,24H,12-15H2,1-3H3
InChIKeyABMOHWABRLKZLK-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine

1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine (PubChem CID 126922517) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine
PubChem CID126922517
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine
SMILESCC(C)(C)c1nnc2ccc(N3CC(CNCc4ccnc5ccccc45)C3)nn12
InChIInChI=1S/C23H27N7/c1-23(2,3)22-27-26-20-8-9-21(28-30(20)22)29-14-16(15-29)12-24-13-17-10-11-25-19-7-5-4-6-18(17)19/h4-11,16,24H,12-15H2,1-3H3
InChIKeyABMOHWABRLKZLK-UHFFFAOYSA-N
XLogP3.20
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
PF-04254644
CID 24871823
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
N-(4-propan-2-ylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539364

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine?
The IUPAC name of 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine (CID 126922517) is 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine?
The canonical SMILES for 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine is CC(C)(C)c1nnc2ccc(N3CC(CNCc4ccnc5ccccc45)C3)nn12.
What is the InChIKey of 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine?
The InChIKey is ABMOHWABRLKZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-23(2,3)22-27-26-20-8-9-21(28-30(20)22)29-14-16(15-29)12-24-13-17-10-11-25-19-7-5-4-6-18(17)19/h4-11,16,24H,12-15H2,1-3H3.
What are the key properties of 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine?
1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine has a molecular weight of 401.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-(quinolin-4-ylmethyl)methanamine is sourced from PubChem (CID 126922517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).