N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid

C26H26F7N5O3 — CID 157295815

About N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 157295815) has the molecular formula C26H26F7N5O3 and a molecular weight of 589.51 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 157295815
• Molecular Formula: C26H26F7N5O3
• Molecular Weight: 589.51 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NC2CCC(CNC(=O)c3cc(F)c(F)c(F)c3F)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25F4N5O.C2HF3O2/c1-33(2)22-15-5-3-4-6-18(15)31-24(32-22)30-14-9-7-13(8-10-14)12-29-23(34)16-11-17(25)20(27)21(28)19(16)26;3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,29,34)(H,30,31,32);(H,6,7)
• InChIKey: YNIPFMYYSJVPQK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid (CID 157295815) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NC2CCC(CNC(=O)c3cc(F)c(F)c(F)c3F)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YNIPFMYYSJVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O.C2HF3O2/c1-33(2)22-15-5-3-4-6-18(15)31-24(32-22)30-14-9-7-13(8-10-14)12-29-23(34)16-11-17(25)20(27)21(28)19(16)26;3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,29,34)(H,30,31,32);(H,6,7).

What are the key properties of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid?

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157295815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).