4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid

C28H28F3N5O5 — CID 117078163

About 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 117078163) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078163
• Molecular Formula: C28H28F3N5O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.20
• IUPAC Name: 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c(c1)CC(c1nc(N3CCOCC3)c3ccc(-c4cn[nH]c4C)cc3n1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27N5O3.C2HF3O2/c1-16-22(14-27-30-16)17-3-5-21-23(13-17)28-25(29-26(21)31-7-9-33-10-8-31)19-11-18-12-20(32-2)4-6-24(18)34-15-19;3-2(4,5)1(6)7/h3-6,12-14,19H,7-11,15H2,1-2H3,(H,27,30);(H,6,7)
• InChIKey: QZCFIWYLLZSLCE-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid (CID 117078163) is 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(c1nc(N3CCOCC3)c3ccc(-c4cn[nH]c4C)cc3n1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid?

The InChIKey is QZCFIWYLLZSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C2HF3O2/c1-16-22(14-27-30-16)17-3-5-21-23(13-17)28-25(29-26(21)31-7-9-33-10-8-31)19-11-18-12-20(32-2)4-6-24(18)34-15-19;3-2(4,5)1(6)7/h3-6,12-14,19H,7-11,15H2,1-2H3,(H,27,30);(H,6,7).

What are the key properties of 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid?

4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 571.56 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(5-methyl-1H-pyrazol-4-yl)quinazolin-4-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).