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

C32H30N6O2 — CID 144821576

IUPAC4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.Cc1cccc(Nc2cc(C#Cc3cnc4ccc(-c5ccc(C=O)cc5)nn34)ccn2)c1
InChIInChI=1S/C27H19N5O.C5H11NO/c1-19-3-2-4-23(15-19)30-26-16-20(13-14-28-26)7-10-24-17-29-27-12-11-25(31-32(24)27)22-8-5-21(18-33)6-9-22;1-6-2-4-7-5-3-6/h2-6,8-9,11-18H,1H3,(H,28,30);2-5H2,1H3
InChIKeyIPOGZNLKUNTCSQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.00
Rot. Bonds4

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

4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine (PubChem CID 144821576) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine.

Molecular Properties

Compound Name4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine
PubChem CID144821576
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.Cc1cccc(Nc2cc(C#Cc3cnc4ccc(-c5ccc(C=O)cc5)nn34)ccn2)c1
InChIInChI=1S/C27H19N5O.C5H11NO/c1-19-3-2-4-23(15-19)30-26-16-20(13-14-28-26)7-10-24-17-29-27-12-11-25(31-32(24)27)22-8-5-21(18-33)6-9-22;1-6-2-4-7-5-3-6/h2-6,8-9,11-18H,1H3,(H,28,30);2-5H2,1H3
InChIKeyIPOGZNLKUNTCSQ-UHFFFAOYSA-N
XLogP5.00
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[2-(methylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;2-methylbenzaldehyde;4-methylmorpholine
CID 144821664
4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
CID 144821621
4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
CID 141450997
morpholin-4-yl-[4-[3-(2-pyridin-3-ylethynyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000489
[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate
CID 140841481
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
2-(4-methylphenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814775
1-[4-[2-(6-cyclopropylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123496306
2-(4-bromophenyl)-N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 76814765
N-(4-morpholin-4-ylphenyl)-6-phenylimidazo[1,2-b]pyridazin-3-amine
CID 134808057
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-amine
CID 171463185
N-[(E)-(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 173486980

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The IUPAC name of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine (CID 144821576) is 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine.
What is the SMILES notation for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The canonical SMILES for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine is CN1CCOCC1.Cc1cccc(Nc2cc(C#Cc3cnc4ccc(-c5ccc(C=O)cc5)nn34)ccn2)c1.
What is the InChIKey of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The InChIKey is IPOGZNLKUNTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O.C5H11NO/c1-19-3-2-4-23(15-19)30-26-16-20(13-14-28-26)7-10-24-17-29-27-12-11-25(31-32(24)27)22-8-5-21(18-33)6-9-22;1-6-2-4-7-5-3-6/h2-6,8-9,11-18H,1H3,(H,28,30);2-5H2,1H3.
What are the key properties of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine has a molecular weight of 530.63 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine is sourced from PubChem (CID 144821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).