N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)

C₃₁H₂₄F₆N₄O₆ — CID 117075789

About N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075789) has the molecular formula C₃₁H₂₄F₆N₄O₆ and a molecular weight of 662.54 g/mol. Its IUPAC name is N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075789
• Molecular Formula: C₃₁H₂₄F₆N₄O₆
• Molecular Weight: 662.54 g/mol
• Exact Mass: 662.16
• IUPAC Name: N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(c1nc(Nc3ccc4cnccc4c3)c3ccccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22N4O2.2C2HF3O2/c1-32-22-8-9-25-19(14-22)12-20(16-33-25)26-30-24-5-3-2-4-23(24)27(31-26)29-21-7-6-18-15-28-11-10-17(18)13-21;2*3-2(4,5)1(6)7/h2-11,13-15,20H,12,16H2,1H3,(H,29,30,31);2*(H,6,7)
• InChIKey: JCBRAFUQBLGUSO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 143.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 117075789) is N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc(Nc3ccc4cnccc4c3)c3ccccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JCBRAFUQBLGUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2.2C2HF3O2/c1-32-22-8-9-25-19(14-22)12-20(16-33-25)26-30-24-5-3-2-4-23(24)27(31-26)29-21-7-6-18-15-28-11-10-17(18)13-21;2*3-2(4,5)1(6)7/h2-11,13-15,20H,12,16H2,1H3,(H,29,30,31);2*(H,6,7).

What are the key properties of N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)?

N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.54 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-isoquinolin-6-yl-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)quinazolin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117075789 — identifiers, structure, computed properties (public domain)

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