N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid

C28H34F3N5O4 — CID 162309203

About N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 162309203) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162309203
• Molecular Formula: C28H34F3N5O4
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid
• SMILES: COC(C(=O)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N5O2.C2HF3O2/c1-31(2)24-21-11-7-8-12-22(21)29-26(30-24)28-20-15-13-18(14-16-20)17-27-25(32)23(33-3)19-9-5-4-6-10-19;3-2(4,5)1(6)7/h4-12,18,20,23H,13-17H2,1-3H3,(H,27,32)(H,28,29,30);(H,6,7)
• InChIKey: VRZHRXYBEFTWJX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid (CID 162309203) is N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid is COC(C(=O)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1)c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is VRZHRXYBEFTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C2HF3O2/c1-31(2)24-21-11-7-8-12-22(21)29-26(30-24)28-20-15-13-18(14-16-20)17-27-25(32)23(33-3)19-9-5-4-6-10-19;3-2(4,5)1(6)7/h4-12,18,20,23H,13-17H2,1-3H3,(H,27,32)(H,28,29,30);(H,6,7).

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

N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxy-2-phenylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162309203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).