methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate

C25H24N4O3 — CID 70817880

IUPACmethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C25H24N4O3/c1-31-20-15-19(24(30)32-2)28-29-22(17-7-4-3-5-8-17)21(27-23(20)29)16-9-11-18(12-10-16)25(26)13-6-14-25/h3-5,7-12,15H,6,13-14,26H2,1-2H3
InChIKeyBMGOVRYFABQESH-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.20
Rot. Bonds5

About methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate

methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate (PubChem CID 70817880) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
PubChem CID70817880
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C25H24N4O3/c1-31-20-15-19(24(30)32-2)28-29-22(17-7-4-3-5-8-17)21(27-23(20)29)16-9-11-18(12-10-16)25(26)13-6-14-25/h3-5,7-12,15H,6,13-14,26H2,1-2H3
InChIKeyBMGOVRYFABQESH-UHFFFAOYSA-N
XLogP4.20
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate (CID 70817880) is methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate is COC(=O)c1cc(OC)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.
What is the InChIKey of methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is BMGOVRYFABQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-31-20-15-19(24(30)32-2)28-29-22(17-7-4-3-5-8-17)21(27-23(20)29)16-9-11-18(12-10-16)25(26)13-6-14-25/h3-5,7-12,15H,6,13-14,26H2,1-2H3.
What are the key properties of methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-aminocyclobutyl)phenyl]-8-methoxy-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 70817880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).