2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C26H28N8 — CID 167532353

About 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167532353) has the molecular formula C26H28N8 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
• PubChem CID: 167532353
• Molecular Formula: C26H28N8
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.24
• IUPAC Name: 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC(C)(N)C5)cc4)n3)n2)n1
• InChI: InChI=1S/C26H28N8/c1-18-4-3-5-21(30-18)25-29-13-11-23(33-25)31-22-10-12-28-24(32-22)14-19-6-8-20(9-7-19)15-34-16-26(2,27)17-34/h3-13H,14-17,27H2,1-2H3,(H,28,29,31,32,33)
• InChIKey: ADJUDUDTQQLBBP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 105.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167532353) is 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(CN5CC(C)(N)C5)cc4)n3)n2)n1.

What is the InChIKey of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

The InChIKey is ADJUDUDTQQLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8/c1-18-4-3-5-21(30-18)25-29-13-11-23(33-25)31-22-10-12-28-24(32-22)14-19-6-8-20(9-7-19)15-34-16-26(2,27)17-34/h3-13H,14-17,27H2,1-2H3,(H,28,29,31,32,33).

What are the key properties of 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?

2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 452.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3-amino-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).