N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine

C22H27N7O — CID 170148239

About N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine

N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 170148239) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

• Compound Name: N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine
• PubChem CID: 170148239
• Molecular Formula: C22H27N7O
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.23
• IUPAC Name: N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine
• SMILES: CNC1CCN(C2COC2)Cc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc21
• InChI: InChI=1S/C22H27N7O/c1-23-21-6-8-29(18-13-30-14-18)11-16-9-15(3-4-19(16)21)20-5-7-24-22(27-20)26-17-10-25-28(2)12-17/h3-5,7,9-10,12,18,21,23H,6,8,11,13-14H2,1-2H3,(H,24,26,27)
• InChIKey: UQZZXYGNPYOFFQ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 80.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine?

The IUPAC name of N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 170148239) is N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine.

What is the SMILES notation for N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine?

The canonical SMILES for N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine is CNC1CCN(C2COC2)Cc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc21.

What is the InChIKey of N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine?

The InChIKey is UQZZXYGNPYOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-23-21-6-8-29(18-13-30-14-18)11-16-9-15(3-4-19(16)21)20-5-7-24-22(27-20)26-17-10-25-28(2)12-17/h3-5,7,9-10,12,18,21,23H,6,8,11,13-14H2,1-2H3,(H,24,26,27).

What are the key properties of N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine?

N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 405.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 170148239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).