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

C30H27N5O — CID 56645180

IUPAC3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H27N5O/c1-19-28(22-9-5-10-23(17-22)29(31)36)35-26(33-19)18-25(20-7-3-2-4-8-20)27(34-35)21-11-13-24(14-12-21)30(32)15-6-16-30/h2-5,7-14,17-18H,6,15-16,32H2,1H3,(H2,31,36)
InChIKeyPMAYTEUXTLFZME-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.48
Rot. Bonds5

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

3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 56645180) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID56645180
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1cccc(C(N)=O)c1
InChIInChI=1S/C30H27N5O/c1-19-28(22-9-5-10-23(17-22)29(31)36)35-26(33-19)18-25(20-7-3-2-4-8-20)27(34-35)21-11-13-24(14-12-21)30(32)15-6-16-30/h2-5,7-14,17-18H,6,15-16,32H2,1H3,(H2,31,36)
InChIKeyPMAYTEUXTLFZME-UHFFFAOYSA-N
XLogP5.48
TPSA99.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 56645180) is 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn2c1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is PMAYTEUXTLFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-19-28(22-9-5-10-23(17-22)29(31)36)35-26(33-19)18-25(20-7-3-2-4-8-20)27(34-35)21-11-13-24(14-12-21)30(32)15-6-16-30/h2-5,7-14,17-18H,6,15-16,32H2,1H3,(H2,31,36).
What are the key properties of 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide?
3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 473.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(1-aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 56645180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).