N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)

C29H27F9N6O8 — CID 117076329

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O2.3C2HF3O2/c1-29(2)10-9-24-22-17-11-15(16-12-25-26-13-16)7-8-18(17)27-23(28-22)21-14-30-19-5-3-4-6-20(19)31-21;3*3-2(4,5)1(6)7/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,25,26)(H,24,27,28);3*(H,6,7)
InChIKeyJOTLBRSIDLHZFD-UHFFFAOYSA-N
MW758.55 g/mol
LogP5.41
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076329) has the molecular formula C29H27F9N6O8 and a molecular weight of 758.55 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID117076329
Molecular FormulaC29H27F9N6O8
Molecular Weight758.55 g/mol
Exact Mass758.17
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O2.3C2HF3O2/c1-29(2)10-9-24-22-17-11-15(16-12-25-26-13-16)7-8-18(17)27-23(28-22)21-14-30-19-5-3-4-6-20(19)31-21;3*3-2(4,5)1(6)7/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,25,26)(H,24,27,28);3*(H,6,7)
InChIKeyJOTLBRSIDLHZFD-UHFFFAOYSA-N
XLogP5.41
TPSA200.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.55
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid) (CID 117076329) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCNc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JOTLBRSIDLHZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2.3C2HF3O2/c1-29(2)10-9-24-22-17-11-15(16-12-25-26-13-16)7-8-18(17)27-23(28-22)21-14-30-19-5-3-4-6-20(19)31-21;3*3-2(4,5)1(6)7/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,25,26)(H,24,27,28);3*(H,6,7).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 758.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).