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

C27H27FN6O3S — CID 91075584

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

2-amino-5-[[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyridine-3-sulfonamide (PubChem CID 91075584) 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]methyl]pyridine-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]methyl]pyridine-3-sulfonamide
• PubChem CID: 91075584
• 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]methyl]pyridine-3-sulfonamide
• SMILES: Cc1ncnc(N2CCOc3ccc(Cc4cnc(N)c(S(N)(=O)=O)c4)cc3C2)c1Cc1ccc(F)cc1
• InChI: InChI=1S/C27H27FN6O3S/c1-17-23(12-18-2-5-22(28)6-3-18)27(33-16-32-17)34-8-9-37-24-7-4-19(11-21(24)15-34)10-20-13-25(38(30,35)36)26(29)31-14-20/h2-7,11,13-14,16H,8-10,12,15H2,1H3,(H2,29,31)(H2,30,35,36)
• InChIKey: AUGRUMAGCWOFFQ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 137.32 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	3.13
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]methyl]pyridine-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]methyl]pyridine-3-sulfonamide (CID 91075584) is 2-amino-5-[[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyridine-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]methyl]pyridine-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]methyl]pyridine-3-sulfonamide is Cc1ncnc(N2CCOc3ccc(Cc4cnc(N)c(S(N)(=O)=O)c4)cc3C2)c1Cc1ccc(F)cc1.

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]methyl]pyridine-3-sulfonamide?

The InChIKey is AUGRUMAGCWOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-17-23(12-18-2-5-22(28)6-3-18)27(33-16-32-17)34-8-9-37-24-7-4-19(11-21(24)15-34)10-20-13-25(38(30,35)36)26(29)31-14-20/h2-7,11,13-14,16H,8-10,12,15H2,1H3,(H2,29,31)(H2,30,35,36).

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]methyl]pyridine-3-sulfonamide?

2-amino-5-[[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 534.62 g/mol, XLogP of 3.13, 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]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 91075584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).