6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

C26H22F9N7O6 — CID 22031467

IUPAC6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)ccn1
InChIInChI=1S/C20H19N7.3C2HF3O2/c1-2-19-18(11-15(1)16-12-24-25-13-16)20(23-14-22-19)27-9-7-26(8-10-27)17-3-5-21-6-4-17;3*3-2(4,5)1(6)7/h1-6,11-14H,7-10H2,(H,24,25);3*(H,6,7)
InChIKeyNCYVXQAAADPERX-UHFFFAOYSA-N
MW699.49 g/mol
LogP4.64
Rot. Bonds3

About 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22031467) has the molecular formula C26H22F9N7O6 and a molecular weight of 699.49 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
PubChem CID22031467
Molecular FormulaC26H22F9N7O6
Molecular Weight699.49 g/mol
Exact Mass699.15
IUPAC Name6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)ccn1
InChIInChI=1S/C20H19N7.3C2HF3O2/c1-2-19-18(11-15(1)16-12-24-25-13-16)20(23-14-22-19)27-9-7-26(8-10-27)17-3-5-21-6-4-17;3*3-2(4,5)1(6)7/h1-6,11-14H,7-10H2,(H,24,25);3*(H,6,7)
InChIKeyNCYVXQAAADPERX-UHFFFAOYSA-N
XLogP4.64
TPSA185.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.49
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-phenylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 22031719
tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide
CID 22031934
3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]benzamide
CID 173113564
6-(1H-pyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 22032423
N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]benzamide
CID 22032058
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031982
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;methane
CID 159342726
methane;4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 161469747
N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide
CID 87584608
4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031492
N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22031106
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031947

Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (CID 22031467) is 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)ccn1.
What is the InChIKey of 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NCYVXQAAADPERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7.3C2HF3O2/c1-2-19-18(11-15(1)16-12-24-25-13-16)20(23-14-22-19)27-9-7-26(8-10-27)17-3-5-21-6-4-17;3*3-2(4,5)1(6)7/h1-6,11-14H,7-10H2,(H,24,25);3*(H,6,7).
What are the key properties of 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 699.49 g/mol, XLogP of 4.64, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22031467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).