1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone

C23H28ClN7O2 — CID 71765400

About 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone

1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone (PubChem CID 71765400) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone
• PubChem CID: 71765400
• Molecular Formula: C23H28ClN7O2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(N2CCOc3c(C(C)n4nc(C)c5c(N)ncnc54)cc(Cl)c(C)c3C2)C1
• InChI: InChI=1S/C23H28ClN7O2/c1-12-18-10-29(16-8-30(9-16)15(4)32)5-6-33-21(18)17(7-19(12)24)14(3)31-23-20(13(2)28-31)22(25)26-11-27-23/h7,11,14,16H,5-6,8-10H2,1-4H3,(H2,25,26,27)
• InChIKey: VTIKAESNFTYPDQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone (CID 71765400) is 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(N2CCOc3c(C(C)n4nc(C)c5c(N)ncnc54)cc(Cl)c(C)c3C2)C1.

What is the InChIKey of 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone?

The InChIKey is VTIKAESNFTYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-12-18-10-29(16-8-30(9-16)15(4)32)5-6-33-21(18)17(7-19(12)24)14(3)31-23-20(13(2)28-31)22(25)26-11-27-23/h7,11,14,16H,5-6,8-10H2,1-4H3,(H2,25,26,27).

What are the key properties of 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone?

1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone has a molecular weight of 469.98 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 71765400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).