4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine

C26H22N6O — CID 123344564

IUPAC4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine
SMILESC(#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)nn12)c1c[nH]c2ncccc12
InChIInChI=1S/C26H22N6O/c1-2-23-21(16-29-26(23)27-11-1)7-8-22-17-28-25-10-9-24(30-32(22)25)20-5-3-19(4-6-20)18-31-12-14-33-15-13-31/h1-6,9-11,16-17H,12-15,18H2,(H,27,29)
InChIKeyGPTDLEIXDSFEHE-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.50
Rot. Bonds3

About 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine

4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine (PubChem CID 123344564) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine
PubChem CID123344564
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine
SMILESC(#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)nn12)c1c[nH]c2ncccc12
InChIInChI=1S/C26H22N6O/c1-2-23-21(16-29-26(23)27-11-1)7-8-22-17-28-25-10-9-24(30-32(22)25)20-5-3-19(4-6-20)18-31-12-14-33-15-13-31/h1-6,9-11,16-17H,12-15,18H2,(H,27,29)
InChIKeyGPTDLEIXDSFEHE-UHFFFAOYSA-N
XLogP3.50
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine (CID 123344564) is 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine is C(#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)nn12)c1c[nH]c2ncccc12.
What is the InChIKey of 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine?
The InChIKey is GPTDLEIXDSFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-2-23-21(16-29-26(23)27-11-1)7-8-22-17-28-25-10-9-24(30-32(22)25)20-5-3-19(4-6-20)18-31-12-14-33-15-13-31/h1-6,9-11,16-17H,12-15,18H2,(H,27,29).
What are the key properties of 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine?
4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine has a molecular weight of 434.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 123344564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).