5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide

C29H30F6N6O — CID 139528559

About 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide

5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide (PubChem CID 139528559) has the molecular formula C29H30F6N6O and a molecular weight of 592.59 g/mol. Its IUPAC name is 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide
• PubChem CID: 139528559
• Molecular Formula: C29H30F6N6O
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide
• SMILES: CN(C)CCCN(C)c1ccc(C(F)(F)C(F)(F)F)cc1NC(=O)c1cc(C2(N)N=Cc3ccccc3N2)ccc1F
• InChI: InChI=1S/C29H30F6N6O/c1-40(2)13-6-14-41(3)25-12-10-19(27(31,32)29(33,34)35)16-24(25)38-26(42)21-15-20(9-11-22(21)30)28(36)37-17-18-7-4-5-8-23(18)39-28/h4-5,7-12,15-17,39H,6,13-14,36H2,1-3H3,(H,38,42)
• InChIKey: ITMUXVUMOKJGIY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide?

The IUPAC name of 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide (CID 139528559) is 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide.

What is the SMILES notation for 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide?

The canonical SMILES for 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide is CN(C)CCCN(C)c1ccc(C(F)(F)C(F)(F)F)cc1NC(=O)c1cc(C2(N)N=Cc3ccccc3N2)ccc1F.

What is the InChIKey of 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide?

The InChIKey is ITMUXVUMOKJGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O/c1-40(2)13-6-14-41(3)25-12-10-19(27(31,32)29(33,34)35)16-24(25)38-26(42)21-15-20(9-11-22(21)30)28(36)37-17-18-7-4-5-8-23(18)39-28/h4-5,7-12,15-17,39H,6,13-14,36H2,1-3H3,(H,38,42).

What are the key properties of 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide?

5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide has a molecular weight of 592.59 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1H-quinazolin-2-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 139528559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).