3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide

C24H24ClN9O — CID 24829565

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#CC(C)(C)C)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C24H24ClN9O/c1-14(28-23(35)20-21(26)27-13-17(30-20)10-11-24(2,3)4)22-32-31-19-9-8-18(33-34(19)22)29-16-7-5-6-15(25)12-16/h5-9,12-14H,1-4H3,(H2,26,27)(H,28,35)(H,29,33)/t14-/m1/s1
InChIKeyQTNCQATWWIJHID-CQSZACIVSA-N
MW489.97 g/mol
LogP3.78
Rot. Bonds5

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide (PubChem CID 24829565) has the molecular formula C24H24ClN9O and a molecular weight of 489.97 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide
PubChem CID24829565
Molecular FormulaC24H24ClN9O
Molecular Weight489.97 g/mol
Exact Mass489.18
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(C#CC(C)(C)C)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C24H24ClN9O/c1-14(28-23(35)20-21(26)27-13-17(30-20)10-11-24(2,3)4)22-32-31-19-9-8-18(33-34(19)22)29-16-7-5-6-15(25)12-16/h5-9,12-14H,1-4H3,(H2,26,27)(H,28,35)(H,29,33)/t14-/m1/s1
InChIKeyQTNCQATWWIJHID-CQSZACIVSA-N
XLogP3.78
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide (CID 24829565) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(C#CC(C)(C)C)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide?
The InChIKey is QTNCQATWWIJHID-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClN9O/c1-14(28-23(35)20-21(26)27-13-17(30-20)10-11-24(2,3)4)22-32-31-19-9-8-18(33-34(19)22)29-16-7-5-6-15(25)12-16/h5-9,12-14H,1-4H3,(H2,26,27)(H,28,35)(H,29,33)/t14-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide has a molecular weight of 489.97 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide is sourced from PubChem (CID 24829565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).