N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C28H23F3N6O3S — CID 160988465

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 160988465) has the molecular formula C28H23F3N6O3S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 160988465
• Molecular Formula: C28H23F3N6O3S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.15
• IUPAC Name: N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(Nc2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22N6OS.C2HF3O2/c1-32(2)23-20-10-6-7-11-21(20)30-26(31-23)28-19-14-12-18(13-15-19)27-24(33)22-16-34-25(29-22)17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,27,33)(H,28,30,31);(H,6,7)
• InChIKey: UUTPKMLXEFTDDW-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 160988465) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(Nc2ccc(NC(=O)c3csc(-c4ccccc4)n3)cc2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UUTPKMLXEFTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS.C2HF3O2/c1-32(2)23-20-10-6-7-11-21(20)30-26(31-23)28-19-14-12-18(13-15-19)27-24(33)22-16-34-25(29-22)17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,27,33)(H,28,30,31);(H,6,7).

What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.59 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160988465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).