N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide

C24H22F3N9O2 — CID 139408379

About N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide

N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide (PubChem CID 139408379) has the molecular formula C24H22F3N9O2 and a molecular weight of 525.50 g/mol. Its IUPAC name is N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide
• PubChem CID: 139408379
• Molecular Formula: C24H22F3N9O2
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.18
• IUPAC Name: N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide
• SMILES: Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C/C(=N/N)NN)c2C1=O
• InChI: InChI=1S/C24H22F3N9O2/c1-13-8-14(22-30-10-15-9-16(24(25,26)27)3-4-17(15)32-22)2-5-18(13)35-6-7-38-19-11-31-36(21(19)23(35)37)12-20(33-28)34-29/h2-5,8-11H,6-7,12,28-29H2,1H3,(H,33,34)
• InChIKey: JSGIXPQCRSDIDZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 149.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide?

The IUPAC name of N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide (CID 139408379) is N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide.

What is the SMILES notation for N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide?

The canonical SMILES for N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cnn(C/C(=N/N)NN)c2C1=O.

What is the InChIKey of N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide?

The InChIKey is JSGIXPQCRSDIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O2/c1-13-8-14(22-30-10-15-9-16(24(25,26)27)3-4-17(15)32-22)2-5-18(13)35-6-7-38-19-11-31-36(21(19)23(35)37)12-20(33-28)34-29/h2-5,8-11H,6-7,12,28-29H2,1H3,(H,33,34).

What are the key properties of N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide?

N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide has a molecular weight of 525.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide is sourced from PubChem (CID 139408379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).