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

C30H27FN4O — CID 56645181

IUPAC[5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
SMILESCc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1ccc(F)c(CO)c1
InChIInChI=1S/C30H27FN4O/c1-19-29(22-10-13-26(31)23(16-22)18-36)35-27(33-19)17-25(20-6-3-2-4-7-20)28(34-35)21-8-11-24(12-9-21)30(32)14-5-15-30/h2-4,6-13,16-17,36H,5,14-15,18,32H2,1H3
InChIKeyZWVRASCQFFHLIN-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.01
Rot. Bonds5

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

[5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol (PubChem CID 56645181) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
PubChem CID56645181
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name[5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
SMILESCc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1ccc(F)c(CO)c1
InChIInChI=1S/C30H27FN4O/c1-19-29(22-10-13-26(31)23(16-22)18-36)35-27(33-19)17-25(20-6-3-2-4-7-20)28(34-35)21-8-11-24(12-9-21)30(32)14-5-15-30/h2-4,6-13,16-17,36H,5,14-15,18,32H2,1H3
InChIKeyZWVRASCQFFHLIN-UHFFFAOYSA-N
XLogP6.01
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The IUPAC name of [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol (CID 56645181) is [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol is Cc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1ccc(F)c(CO)c1.
What is the InChIKey of [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The InChIKey is ZWVRASCQFFHLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O/c1-19-29(22-10-13-26(31)23(16-22)18-36)35-27(33-19)17-25(20-6-3-2-4-7-20)28(34-35)21-8-11-24(12-9-21)30(32)14-5-15-30/h2-4,6-13,16-17,36H,5,14-15,18,32H2,1H3.
What are the key properties of [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
[5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol has a molecular weight of 478.57 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 56645181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).