[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate

C25H19FN6O4 — CID 140841481

IUPAC[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate
SMILESNc1cc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCOC(OC=O)C5)c(F)c4)nn23)ccn1
InChIInChI=1S/C25H19FN6O4/c26-20-12-17(2-4-19(20)25(34)31-9-10-35-24(14-31)36-15-33)21-5-6-23-29-13-18(32(23)30-21)3-1-16-7-8-28-22(27)11-16/h2,4-8,11-13,15,24H,9-10,14H2,(H2,27,28)
InChIKeyDJEZZFWCHZVYKE-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.88
Rot. Bonds4

About [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate

[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate (PubChem CID 140841481) has the molecular formula C25H19FN6O4 and a molecular weight of 486.46 g/mol. Its IUPAC name is [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate.

Molecular Properties

Compound Name[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate
PubChem CID140841481
Molecular FormulaC25H19FN6O4
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate
SMILESNc1cc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCOC(OC=O)C5)c(F)c4)nn23)ccn1
InChIInChI=1S/C25H19FN6O4/c26-20-12-17(2-4-19(20)25(34)31-9-10-35-24(14-31)36-15-33)21-5-6-23-29-13-18(32(23)30-21)3-1-16-7-8-28-22(27)11-16/h2,4-8,11-13,15,24H,9-10,14H2,(H2,27,28)
InChIKeyDJEZZFWCHZVYKE-UHFFFAOYSA-N
XLogP1.88
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.88
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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Related Compounds

morpholin-4-yl-[4-[3-(2-pyridin-3-ylethynyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000489
morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000324
4-[3-[2-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
CID 141450997
[4-[3-[2-(5-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 122472502
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652
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-(2,4-difluorobenzoyl)morpholine-2-carbothioamide
CID 79674395
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 25120506
[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 90313535
[2-(1-aminoethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103807823

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate?
The IUPAC name of [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate (CID 140841481) is [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate.
What is the SMILES notation for [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate?
The canonical SMILES for [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate is Nc1cc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCOC(OC=O)C5)c(F)c4)nn23)ccn1.
What is the InChIKey of [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate?
The InChIKey is DJEZZFWCHZVYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O4/c26-20-12-17(2-4-19(20)25(34)31-9-10-35-24(14-31)36-15-33)21-5-6-23-29-13-18(32(23)30-21)3-1-16-7-8-28-22(27)11-16/h2,4-8,11-13,15,24H,9-10,14H2,(H2,27,28).
What are the key properties of [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate?
[4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate has a molecular weight of 486.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[2-(2-amino-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]-2-fluorobenzoyl]morpholin-2-yl] formate is sourced from PubChem (CID 140841481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).