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

C30H27N5O2 — CID 56644986

IUPACethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1
InChIInChI=1S/C30H27N5O2/c1-2-37-29(36)23-15-22(17-32-18-23)26-19-33-27-16-25(20-7-4-3-5-8-20)28(34-35(26)27)21-9-11-24(12-10-21)30(31)13-6-14-30/h3-5,7-12,15-19H,2,6,13-14,31H2,1H3
InChIKeyCYKSJPNFRAZHTK-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.64
Rot. Bonds6

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

ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate (PubChem CID 56644986) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate
PubChem CID56644986
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Nameethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1
InChIInChI=1S/C30H27N5O2/c1-2-37-29(36)23-15-22(17-32-18-23)26-19-33-27-16-25(20-7-4-3-5-8-20)28(34-35(26)27)21-9-11-24(12-10-21)30(31)13-6-14-30/h3-5,7-12,15-19H,2,6,13-14,31H2,1H3
InChIKeyCYKSJPNFRAZHTK-UHFFFAOYSA-N
XLogP5.64
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate (CID 56644986) is ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1.
What is the InChIKey of ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate?
The InChIKey is CYKSJPNFRAZHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-2-37-29(36)23-15-22(17-32-18-23)26-19-33-27-16-25(20-7-4-3-5-8-20)28(34-35(26)27)21-9-11-24(12-10-21)30(31)13-6-14-30/h3-5,7-12,15-19H,2,6,13-14,31H2,1H3.
What are the key properties of ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate?
ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56644986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).