2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine

C16H17N7 — CID 75201475

IUPAC2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1cn2nc(C#Cc3nc(N4CCCC4)nn3C)ccc2n1
InChIInChI=1S/C16H17N7/c1-12-11-23-15(17-12)8-6-13(19-23)5-7-14-18-16(20-21(14)2)22-9-3-4-10-22/h6,8,11H,3-4,9-10H2,1-2H3
InChIKeyPQGPCRDVQMUWND-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.17
Rot. Bonds1

About 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine

2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 75201475) has the molecular formula C16H17N7 and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
PubChem CID75201475
Molecular FormulaC16H17N7
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine
SMILESCc1cn2nc(C#Cc3nc(N4CCCC4)nn3C)ccc2n1
InChIInChI=1S/C16H17N7/c1-12-11-23-15(17-12)8-6-13(19-23)5-7-14-18-16(20-21(14)2)22-9-3-4-10-22/h6,8,11H,3-4,9-10H2,1-2H3
InChIKeyPQGPCRDVQMUWND-UHFFFAOYSA-N
XLogP1.17
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine (CID 75201475) is 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is Cc1cn2nc(C#Cc3nc(N4CCCC4)nn3C)ccc2n1.
What is the InChIKey of 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
The InChIKey is PQGPCRDVQMUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7/c1-12-11-23-15(17-12)8-6-13(19-23)5-7-14-18-16(20-21(14)2)22-9-3-4-10-22/h6,8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine?
2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 307.36 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 75201475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).