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

C29H29F6N5O7 — CID 117077181

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

3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077181) has the molecular formula C29H29F6N5O7 and a molecular weight of 673.57 g/mol. Its IUPAC name is 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077181
• Molecular Formula: C29H29F6N5O7
• Molecular Weight: 673.57 g/mol
• Exact Mass: 673.20
• IUPAC Name: 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(c1nc(N(C)CCCO)c3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N5O3.2C2HF3O2/c1-30(8-3-9-31)25-21-6-4-16(19-13-26-27-14-19)12-22(21)28-24(29-25)18-10-17-11-20(32-2)5-7-23(17)33-15-18;2*3-2(4,5)1(6)7/h4-7,11-14,18,31H,3,8-10,15H2,1-2H3,(H,26,27);2*(H,6,7)
• InChIKey: BJWHGVAESPNZNC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 170.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.57
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid) (CID 117077181) is 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc(N(C)CCCO)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 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BJWHGVAESPNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.2C2HF3O2/c1-30(8-3-9-31)25-21-6-4-16(19-13-26-27-14-19)12-22(21)28-24(29-25)18-10-17-11-20(32-2)5-7-23(17)33-15-18;2*3-2(4,5)1(6)7/h4-7,11-14,18,31H,3,8-10,15H2,1-2H3,(H,26,27);2*(H,6,7).

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

3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 673.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinazolin-4-yl]-methylamino]propan-1-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).