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

C21H26ClFN8O3S — CID 71765136

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

3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide (PubChem CID 71765136) has the molecular formula C21H26ClFN8O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide
• PubChem CID: 71765136
• Molecular Formula: C21H26ClFN8O3S
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.15
• IUPAC Name: 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide
• SMILES: Cc1nn(C(C)c2cc(Cl)c(F)c3c2OC(C)CN(C2CN(S(N)(=O)=O)C2)C3)c2ncnc(N)c12
• InChI: InChI=1S/C21H26ClFN8O3S/c1-10-5-29(13-6-30(7-13)35(25,32)33)8-15-18(23)16(22)4-14(19(15)34-10)12(3)31-21-17(11(2)28-31)20(24)26-9-27-21/h4,9-10,12-13H,5-8H2,1-3H3,(H2,24,26,27)(H2,25,32,33)
• InChIKey: QKOVUJOJPYOKRE-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 145.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide (CID 71765136) is 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide.

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

The canonical SMILES for 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide is Cc1nn(C(C)c2cc(Cl)c(F)c3c2OC(C)CN(C2CN(S(N)(=O)=O)C2)C3)c2ncnc(N)c12.

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

The InChIKey is QKOVUJOJPYOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN8O3S/c1-10-5-29(13-6-30(7-13)35(25,32)33)8-15-18(23)16(22)4-14(19(15)34-10)12(3)31-21-17(11(2)28-31)20(24)26-9-27-21/h4,9-10,12-13H,5-8H2,1-3H3,(H2,24,26,27)(H2,25,32,33).

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

3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide has a molecular weight of 525.01 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-7-chloro-6-fluoro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 71765136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).