tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate

C31H33N5O3 — CID 66714356

About tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 66714356) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 66714356
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
• SMILES: Cc1nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nn2c1C=CC(N)=O
• InChI: InChI=1S/C31H33N5O3/c1-20-25(15-16-26(32)37)36-27(33-20)19-24(21-9-6-5-7-10-21)28(35-36)22-11-13-23(14-12-22)31(17-8-18-31)34-29(38)39-30(2,3)4/h5-7,9-16,19H,8,17-18H2,1-4H3,(H2,32,37)(H,34,38)
• InChIKey: CUKWCVKDXQKIKB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate (CID 66714356) is tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate is Cc1nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nn2c1C=CC(N)=O.

What is the InChIKey of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is CUKWCVKDXQKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-20-25(15-16-26(32)37)36-27(33-20)19-24(21-9-6-5-7-10-21)28(35-36)22-11-13-23(14-12-22)31(17-8-18-31)34-29(38)39-30(2,3)4/h5-7,9-16,19H,8,17-18H2,1-4H3,(H2,32,37)(H,34,38).

What are the key properties of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 523.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-2-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 66714356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).