3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H31F6N7O6 — CID 117077179

About 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077179) has the molecular formula C30H31F6N7O6 and a molecular weight of 699.61 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077179
• Molecular Formula: C30H31F6N7O6
• Molecular Weight: 699.61 g/mol
• Exact Mass: 699.22
• IUPAC Name: 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN(C)c1nc(C2COc3ccc(C(N)=O)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N7O2.2C2HF3O2/c1-32(2)8-9-33(3)26-21-12-16(20-13-28-29-14-20)4-6-22(21)30-25(31-26)19-11-18-10-17(24(27)34)5-7-23(18)35-15-19;2*3-2(4,5)1(6)7/h4-7,10,12-14,19H,8-9,11,15H2,1-3H3,(H2,27,34)(H,28,29);2*(H,6,7)
• InChIKey: OQRJOVJEBONYGG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 187.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077179) is 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN(C)c1nc(C2COc3ccc(C(N)=O)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OQRJOVJEBONYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2.2C2HF3O2/c1-32(2)8-9-33(3)26-21-12-16(20-13-28-29-14-20)4-6-22(21)30-25(31-26)19-11-18-10-17(24(27)34)5-7-23(18)35-15-19;2*3-2(4,5)1(6)7/h4-7,10,12-14,19H,8-9,11,15H2,1-3H3,(H2,27,34)(H,28,29);2*(H,6,7).

What are the key properties of 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).