2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine

C26H29N9O — CID 90715547

IUPAC2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/CCN1CCCC1)c1cnc(-c2cccc(Cc3nnc4ccc(OC)nn34)c2)nc1
InChIInChI=1S/C26H29N9O/c1-36-25-8-7-23-31-32-24(35(23)33-25)14-19-5-4-6-20(13-19)26-29-17-22(18-30-26)21(15-27)16-28-9-12-34-10-2-3-11-34/h4-8,13,15-18,21,27H,2-3,9-12,14H2,1H3/b27-15+,28-16+
InChIKeyXNRQHANCFOIRAW-DPCVLPDWSA-N
MW483.58 g/mol
LogP3.08
Rot. Bonds10

About 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine

2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine (PubChem CID 90715547) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine.

Molecular Properties

Compound Name2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine
PubChem CID90715547
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/CCN1CCCC1)c1cnc(-c2cccc(Cc3nnc4ccc(OC)nn34)c2)nc1
InChIInChI=1S/C26H29N9O/c1-36-25-8-7-23-31-32-24(35(23)33-25)14-19-5-4-6-20(13-19)26-29-17-22(18-30-26)21(15-27)16-28-9-12-34-10-2-3-11-34/h4-8,13,15-18,21,27H,2-3,9-12,14H2,1H3/b27-15+,28-16+
InChIKeyXNRQHANCFOIRAW-DPCVLPDWSA-N
XLogP3.08
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine?
The IUPAC name of 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine (CID 90715547) is 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine.
What is the SMILES notation for 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine?
The canonical SMILES for 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine is [H]/N=C/C(/C=N/CCN1CCCC1)c1cnc(-c2cccc(Cc3nnc4ccc(OC)nn34)c2)nc1.
What is the InChIKey of 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine?
The InChIKey is XNRQHANCFOIRAW-DPCVLPDWSA-N. The full InChI is InChI=1S/C26H29N9O/c1-36-25-8-7-23-31-32-24(35(23)33-25)14-19-5-4-6-20(13-19)26-29-17-22(18-30-26)21(15-27)16-28-9-12-34-10-2-3-11-34/h4-8,13,15-18,21,27H,2-3,9-12,14H2,1H3/b27-15+,28-16+.
What are the key properties of 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine?
2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine has a molecular weight of 483.58 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine is sourced from PubChem (CID 90715547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).