methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate

C27H26N4O2 — CID 56645597

IUPACmethyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIInChI=1S/C27H26N4O2/c1-18-23(13-14-25(32)33-2)31-24(29-18)17-22(19-7-4-3-5-8-19)26(30-31)20-9-11-21(12-10-20)27(28)15-6-16-27/h3-5,7-14,17H,6,15-16,28H2,1-2H3/b14-13+
InChIKeyCMYKGSULRKNWKN-BUHFOSPRSA-N
MW438.53 g/mol
LogP4.90
Rot. Bonds5

About methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate

methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate (PubChem CID 56645597) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
PubChem CID56645597
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Namemethyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12
InChIInChI=1S/C27H26N4O2/c1-18-23(13-14-25(32)33-2)31-24(29-18)17-22(19-7-4-3-5-8-19)26(30-31)20-9-11-21(12-10-20)27(28)15-6-16-27/h3-5,7-14,17H,6,15-16,28H2,1-2H3/b14-13+
InChIKeyCMYKGSULRKNWKN-BUHFOSPRSA-N
XLogP4.90
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate (CID 56645597) is methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate is COC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12.
What is the InChIKey of methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The InChIKey is CMYKGSULRKNWKN-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-18-23(13-14-25(32)33-2)31-24(29-18)17-22(19-7-4-3-5-8-19)26(30-31)20-9-11-21(12-10-20)27(28)15-6-16-27/h3-5,7-14,17H,6,15-16,28H2,1-2H3/b14-13+.
What are the key properties of methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate has a molecular weight of 438.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate is sourced from PubChem (CID 56645597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).