2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide

C27H27FN6O3S — CID 59586226

About 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide

2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide (PubChem CID 59586226) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide
• PubChem CID: 59586226
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide
• SMILES: CNS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc(C)c2Cc2ccc(F)cc2)CCO3)cnc1N
• InChI: InChI=1S/C27H27FN6O3S/c1-17-23(11-18-3-6-22(28)7-4-18)27(33-16-32-17)34-9-10-37-24-8-5-19(12-21(24)15-34)20-13-25(26(29)31-14-20)38(35,36)30-2/h3-8,12-14,16,30H,9-11,15H2,1-2H3,(H2,29,31)
• InChIKey: QIXYEQMGVIMBTL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide?

The IUPAC name of 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide (CID 59586226) is 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide.

What is the SMILES notation for 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide?

The canonical SMILES for 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc(C)c2Cc2ccc(F)cc2)CCO3)cnc1N.

What is the InChIKey of 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide?

The InChIKey is QIXYEQMGVIMBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-17-23(11-18-3-6-22(28)7-4-18)27(33-16-32-17)34-9-10-37-24-8-5-19(12-21(24)15-34)20-13-25(26(29)31-14-20)38(35,36)30-2/h3-8,12-14,16,30H,9-11,15H2,1-2H3,(H2,29,31).

What are the key properties of 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide?

2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide has a molecular weight of 534.62 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 59586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).