2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid)

C28H27F6N5O7 — CID 117077180

About 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077180) has the molecular formula C28H27F6N5O7 and a molecular weight of 659.54 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077180
• Molecular Formula: C28H27F6N5O7
• Molecular Weight: 659.54 g/mol
• Exact Mass: 659.18
• IUPAC Name: 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(c1nc(N(C)CCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N5O3.2C2HF3O2/c1-29(7-8-30)24-20-5-3-15(18-12-25-26-13-18)11-21(20)27-23(28-24)17-9-16-10-19(31-2)4-6-22(16)32-14-17;2*3-2(4,5)1(6)7/h3-6,10-13,17,30H,7-9,14H2,1-2H3,(H,25,26);2*(H,6,7)
• InChIKey: CFACZVDJYKFWOE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 170.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 117077180) is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc(N(C)CCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CFACZVDJYKFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.2C2HF3O2/c1-29(7-8-30)24-20-5-3-15(18-12-25-26-13-18)11-21(20)27-23(28-24)17-9-16-10-19(31-2)4-6-22(16)32-14-17;2*3-2(4,5)1(6)7/h3-6,10-13,17,30H,7-9,14H2,1-2H3,(H,25,26);2*(H,6,7).

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

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 659.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).