4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine

C34H34N6O3 — CID 144821664

IUPAC4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.CNc1cc(C#Cc2cnc3ccc(-c4ccc(C=O)cc4)nn23)ccn1.Cc1ccccc1C=O
InChIInChI=1S/C21H15N5O.C8H8O.C5H11NO/c1-22-20-12-15(10-11-23-20)4-7-18-13-24-21-9-8-19(25-26(18)21)17-5-2-16(14-27)3-6-17;1-7-4-2-3-5-8(7)6-9;1-6-2-4-7-5-3-6/h2-3,5-6,8-14H,1H3,(H,22,23);2-6H,1H3;2-5H2,1H3
InChIKeyGVWUPYFUIYFJCV-UHFFFAOYSA-N
MW574.69 g/mol
LogP4.80
Rot. Bonds4

About 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine

4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine (PubChem CID 144821664) has the molecular formula C34H34N6O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine.

Molecular Properties

Compound Name4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine
PubChem CID144821664
Molecular FormulaC34H34N6O3
Molecular Weight574.69 g/mol
Exact Mass574.27
IUPAC Name4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.CNc1cc(C#Cc2cnc3ccc(-c4ccc(C=O)cc4)nn23)ccn1.Cc1ccccc1C=O
InChIInChI=1S/C21H15N5O.C8H8O.C5H11NO/c1-22-20-12-15(10-11-23-20)4-7-18-13-24-21-9-8-19(25-26(18)21)17-5-2-16(14-27)3-6-17;1-7-4-2-3-5-8(7)6-9;1-6-2-4-7-5-3-6/h2-3,5-6,8-14H,1H3,(H,22,23);2-6H,1H3;2-5H2,1H3
InChIKeyGVWUPYFUIYFJCV-UHFFFAOYSA-N
XLogP4.80
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine?
The IUPAC name of 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine (CID 144821664) is 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine.
What is the SMILES notation for 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine?
The canonical SMILES for 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine is CN1CCOCC1.CNc1cc(C#Cc2cnc3ccc(-c4ccc(C=O)cc4)nn23)ccn1.Cc1ccccc1C=O.
What is the InChIKey of 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine?
The InChIKey is GVWUPYFUIYFJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O.C8H8O.C5H11NO/c1-22-20-12-15(10-11-23-20)4-7-18-13-24-21-9-8-19(25-26(18)21)17-5-2-16(14-27)3-6-17;1-7-4-2-3-5-8(7)6-9;1-6-2-4-7-5-3-6/h2-3,5-6,8-14H,1H3,(H,22,23);2-6H,1H3;2-5H2,1H3.
What are the key properties of 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine?
4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine has a molecular weight of 574.69 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine is sourced from PubChem (CID 144821664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).