methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate

C29H25N5O2 — CID 56644983

IUPACmethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)cn1
InChIInChI=1S/C29H25N5O2/c1-36-28(35)24-13-10-21(17-31-24)25-18-32-26-16-23(19-6-3-2-4-7-19)27(33-34(25)26)20-8-11-22(12-9-20)29(30)14-5-15-29/h2-4,6-13,16-18H,5,14-15,30H2,1H3
InChIKeyNVHGKWOQAWYWBN-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.25
Rot. Bonds5

About methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate

methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate (PubChem CID 56644983) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate
PubChem CID56644983
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Namemethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)cn1
InChIInChI=1S/C29H25N5O2/c1-36-28(35)24-13-10-21(17-31-24)25-18-32-26-16-23(19-6-3-2-4-7-19)27(33-34(25)26)20-8-11-22(12-9-20)29(30)14-5-15-29/h2-4,6-13,16-18H,5,14-15,30H2,1H3
InChIKeyNVHGKWOQAWYWBN-UHFFFAOYSA-N
XLogP5.25
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate (CID 56644983) is methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)cn1.
What is the InChIKey of methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate?
The InChIKey is NVHGKWOQAWYWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-36-28(35)24-13-10-21(17-31-24)25-18-32-26-16-23(19-6-3-2-4-7-19)27(33-34(25)26)20-8-11-22(12-9-20)29(30)14-5-15-29/h2-4,6-13,16-18H,5,14-15,30H2,1H3.
What are the key properties of methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate?
methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 56644983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).