2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

C30H27F9N6O8 — CID 117076604

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076604) has the molecular formula C30H27F9N6O8 and a molecular weight of 770.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076604
• Molecular Formula: C30H27F9N6O8
• Molecular Weight: 770.56 g/mol
• Exact Mass: 770.17
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(c2nc(C3COc4ccccc4O3)nc3ccc(-c4cn[nH]c4)cc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N6O2.3C2HF3O2/c1-29-8-10-30(11-9-29)24-18-12-16(17-13-25-26-14-17)6-7-19(18)27-23(28-24)22-15-31-20-4-2-3-5-21(20)32-22;3*3-2(4,5)1(6)7/h2-7,12-14,22H,8-11,15H2,1H3,(H,25,26);3*(H,6,7)
• InChIKey: UUXIMKRRCHGWDG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 191.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (CID 117076604) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is CN1CCN(c2nc(C3COc4ccccc4O3)nc3ccc(-c4cn[nH]c4)cc23)CC1.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 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UUXIMKRRCHGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.3C2HF3O2/c1-29-8-10-30(11-9-29)24-18-12-16(17-13-25-26-14-17)6-7-19(18)27-23(28-24)22-15-31-20-4-2-3-5-21(20)32-22;3*3-2(4,5)1(6)7/h2-7,12-14,22H,8-11,15H2,1H3,(H,25,26);3*(H,6,7).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 770.56 g/mol, XLogP of 5.18, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).