N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide

C27H33F3N6O2 — CID 66695604

About N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 66695604) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
• PubChem CID: 66695604
• Molecular Formula: C27H33F3N6O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
• SMILES: Cc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC(C)(C)C(F)(F)F)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H33F3N6O2/c1-16-12-18(4-7-20(16)25(37)33-19-5-6-19)22-15-32-24-21(31-14-17-8-10-38-11-9-17)13-23(35-36(22)24)34-26(2,3)27(28,29)30/h4,7,12-13,15,17,19,31H,5-6,8-11,14H2,1-3H3,(H,33,37)(H,34,35)
• InChIKey: MHUXGEXOQKXCSU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 92.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 66695604) is N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The canonical SMILES for N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCC4CCOCC4)cc(NC(C)(C)C(F)(F)F)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

The InChIKey is MHUXGEXOQKXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-16-12-18(4-7-20(16)25(37)33-19-5-6-19)22-15-32-24-21(31-14-17-8-10-38-11-9-17)13-23(35-36(22)24)34-26(2,3)27(28,29)30/h4,7,12-13,15,17,19,31H,5-6,8-11,14H2,1-3H3,(H,33,37)(H,34,35).

What are the key properties of N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide?

N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 530.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 66695604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).