(3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

C29H33N7O2 — CID 134574500

About (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

(3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (PubChem CID 134574500) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
• PubChem CID: 134574500
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
• SMILES: COC1CN(c2cc(C(=O)N3CC(C)CCC(N)C3)cc(-c3cnn4ccc(-c5ccccc5)nc34)n2)C1
• InChI: InChI=1S/C29H33N7O2/c1-19-8-9-22(30)16-35(15-19)29(37)21-12-26(32-27(13-21)34-17-23(18-34)38-2)24-14-31-36-11-10-25(33-28(24)36)20-6-4-3-5-7-20/h3-7,10-14,19,22-23H,8-9,15-18,30H2,1-2H3
• InChIKey: XNGILOFOFIVQEK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 101.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?

The IUPAC name of (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (CID 134574500) is (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

What is the SMILES notation for (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?

The canonical SMILES for (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is COC1CN(c2cc(C(=O)N3CC(C)CCC(N)C3)cc(-c3cnn4ccc(-c5ccccc5)nc34)n2)C1.

What is the InChIKey of (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?

The InChIKey is XNGILOFOFIVQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-19-8-9-22(30)16-35(15-19)29(37)21-12-26(32-27(13-21)34-17-23(18-34)38-2)24-14-31-36-11-10-25(33-28(24)36)20-6-4-3-5-7-20/h3-7,10-14,19,22-23H,8-9,15-18,30H2,1-2H3.

What are the key properties of (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?

(3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone has a molecular weight of 511.63 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-6-methylazepan-1-yl)-[2-(3-methoxyazetidin-1-yl)-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 134574500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).