methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate

C27H24N6O2 — CID 70818143

IUPACmethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C27H24N6O2/c1-35-26(34)22-16-20(21-12-15-29-31-21)25-30-23(24(33(25)32-22)18-6-3-2-4-7-18)17-8-10-19(11-9-17)27(28)13-5-14-27/h2-4,6-12,15-16H,5,13-14,28H2,1H3,(H,29,31)
InChIKeyHDUUMJRWZYXFRD-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.58
Rot. Bonds5

About methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate

methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate (PubChem CID 70818143) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate
PubChem CID70818143
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Namemethyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C27H24N6O2/c1-35-26(34)22-16-20(21-12-15-29-31-21)25-30-23(24(33(25)32-22)18-6-3-2-4-7-18)17-8-10-19(11-9-17)27(28)13-5-14-27/h2-4,6-12,15-16H,5,13-14,28H2,1H3,(H,29,31)
InChIKeyHDUUMJRWZYXFRD-UHFFFAOYSA-N
XLogP4.58
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate (CID 70818143) is methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate is COC(=O)c1cc(-c2ccn[nH]2)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.
What is the InChIKey of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is HDUUMJRWZYXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-35-26(34)22-16-20(21-12-15-29-31-21)25-30-23(24(33(25)32-22)18-6-3-2-4-7-18)17-8-10-19(11-9-17)27(28)13-5-14-27/h2-4,6-12,15-16H,5,13-14,28H2,1H3,(H,29,31).
What are the key properties of methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate?
methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-8-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 70818143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).