N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide

C23H26N6O — CID 89241131

IUPACN-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide
SMILESC#CC(=O)NCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIInChI=1S/C23H26N6O/c1-4-20(30)24-14-23(2,3)15-25-21-18(16-11-8-12-16)13-19-26-27-22(29(19)28-21)17-9-6-5-7-10-17/h1,5-7,9-10,13,16H,8,11-12,14-15H2,2-3H3,(H,24,30)(H,25,28)
InChIKeyBXAAOKWELGSDAR-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.25
Rot. Bonds7

About N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide

N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide (PubChem CID 89241131) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide
PubChem CID89241131
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide
SMILESC#CC(=O)NCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIInChI=1S/C23H26N6O/c1-4-20(30)24-14-23(2,3)15-25-21-18(16-11-8-12-16)13-19-26-27-22(29(19)28-21)17-9-6-5-7-10-17/h1,5-7,9-10,13,16H,8,11-12,14-15H2,2-3H3,(H,24,30)(H,25,28)
InChIKeyBXAAOKWELGSDAR-UHFFFAOYSA-N
XLogP3.25
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide?
The IUPAC name of N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide (CID 89241131) is N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide.
What is the SMILES notation for N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide?
The canonical SMILES for N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide is C#CC(=O)NCC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1.
What is the InChIKey of N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide?
The InChIKey is BXAAOKWELGSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-4-20(30)24-14-23(2,3)15-25-21-18(16-11-8-12-16)13-19-26-27-22(29(19)28-21)17-9-6-5-7-10-17/h1,5-7,9-10,13,16H,8,11-12,14-15H2,2-3H3,(H,24,30)(H,25,28).
What are the key properties of N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide?
N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide has a molecular weight of 402.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]prop-2-ynamide is sourced from PubChem (CID 89241131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).