1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C22H24F3N5O3 — CID 175389720

About 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 175389720) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 175389720
• Molecular Formula: C22H24F3N5O3
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.18
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: CNc1cc2nc(C)nc(NC(C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H24F3N5O3/c1-11(13-7-6-8-15(19(13)23)22(24,25)21(3,4)31)27-20-14-9-18(30(32)33)17(26-5)10-16(14)28-12(2)29-20/h6-11,26,31H,1-5H3,(H,27,28,29)
• InChIKey: DWSPRRVYZMJCOM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 113.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 175389720) is 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is CNc1cc2nc(C)nc(NC(C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2cc1[N+](=O)[O-].

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is DWSPRRVYZMJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-11(13-7-6-8-15(19(13)23)22(24,25)21(3,4)31)27-20-14-9-18(30(32)33)17(26-5)10-16(14)28-12(2)29-20/h6-11,26,31H,1-5H3,(H,27,28,29).

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 463.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 175389720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).