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

C24H22N4O2 — CID 70817699

IUPACmethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C24H22N4O2/c1-30-23(29)19-12-13-20-26-21(22(28(20)27-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)24(25)14-5-15-24/h2-4,6-13H,5,14-15,25H2,1H3
InChIKeyMTTJWHNDKYRPPD-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.19
Rot. Bonds4

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

methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate (PubChem CID 70817699) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
PubChem CID70817699
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C24H22N4O2/c1-30-23(29)19-12-13-20-26-21(22(28(20)27-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)24(25)14-5-15-24/h2-4,6-13H,5,14-15,25H2,1H3
InChIKeyMTTJWHNDKYRPPD-UHFFFAOYSA-N
XLogP4.19
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate (CID 70817699) is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.
What is the InChIKey of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is MTTJWHNDKYRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-30-23(29)19-12-13-20-26-21(22(28(20)27-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)24(25)14-5-15-24/h2-4,6-13H,5,14-15,25H2,1H3.
What are the key properties of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate?
methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 70817699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).