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

C26H28Cl2F3N5O3 — CID 68847843

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

3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68847843) has the molecular formula C26H28Cl2F3N5O3 and a molecular weight of 586.44 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68847843
• Molecular Formula: C26H28Cl2F3N5O3
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.15
• IUPAC Name: 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc(NCC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27Cl2N5O.C2HF3O2/c1-31(2)22-20-5-3-4-6-21(20)29-24(30-22)27-14-15-7-9-19(10-8-15)28-23(32)16-11-17(25)13-18(26)12-16;3-2(4,5)1(6)7/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,32)(H,27,29,30);(H,6,7)
• InChIKey: PUXDWWWWKLRMMV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid (CID 68847843) is 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(NCC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.

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

The InChIKey is PUXDWWWWKLRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O.C2HF3O2/c1-31(2)22-20-5-3-4-6-21(20)29-24(30-22)27-14-15-7-9-19(10-8-15)28-23(32)16-11-17(25)13-18(26)12-16;3-2(4,5)1(6)7/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,32)(H,27,29,30);(H,6,7).

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

3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.44 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68847843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).