4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide

C22H29N7O2 — CID 86875594

About 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide

4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide (PubChem CID 86875594) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide
• PubChem CID: 86875594
• Molecular Formula: C22H29N7O2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.24
• IUPAC Name: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide
• SMILES: Cc1cc(NCCNC(=O)c2ccc(CN3CC(C)OC(C)C3)cc2)n2ncnc2n1
• InChI: InChI=1S/C22H29N7O2/c1-15-10-20(29-22(27-15)25-14-26-29)23-8-9-24-21(30)19-6-4-18(5-7-19)13-28-11-16(2)31-17(3)12-28/h4-7,10,14,16-17,23H,8-9,11-13H2,1-3H3,(H,24,30)
• InChIKey: FJOMDUYTSRHYIL-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide?

The IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide (CID 86875594) is 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide.

What is the SMILES notation for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide?

The canonical SMILES for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide is Cc1cc(NCCNC(=O)c2ccc(CN3CC(C)OC(C)C3)cc2)n2ncnc2n1.

What is the InChIKey of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide?

The InChIKey is FJOMDUYTSRHYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-15-10-20(29-22(27-15)25-14-26-29)23-8-9-24-21(30)19-6-4-18(5-7-19)13-28-11-16(2)31-17(3)12-28/h4-7,10,14,16-17,23H,8-9,11-13H2,1-3H3,(H,24,30).

What are the key properties of 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide?

4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethyl]benzamide is sourced from PubChem (CID 86875594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).