2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

C22H21F9N4O3 — CID 46829272

IUPAC2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2cnc(N3CCN(C4CC4)CC3)nc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N4O.C2HF3O2/c21-19(22,23)18(31,20(24,25)26)15-3-1-13(2-4-15)14-11-27-17(28-12-14)30-9-7-29(8-10-30)16-5-6-16;3-2(4,5)1(6)7/h1-4,11-12,16,31H,5-10H2;(H,6,7)
InChIKeyOPOKGPLLJDFKPS-UHFFFAOYSA-N
MW560.42 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 46829272) has the molecular formula C22H21F9N4O3 and a molecular weight of 560.42 g/mol. Its IUPAC name is 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID46829272
Molecular FormulaC22H21F9N4O3
Molecular Weight560.42 g/mol
Exact Mass560.15
IUPAC Name2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1ccc(-c2cnc(N3CCN(C4CC4)CC3)nc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H20F6N4O.C2HF3O2/c21-19(22,23)18(31,20(24,25)26)15-3-1-13(2-4-15)14-11-27-17(28-12-14)30-9-7-29(8-10-30)16-5-6-16;3-2(4,5)1(6)7/h1-4,11-12,16,31H,5-10H2;(H,6,7)
InChIKeyOPOKGPLLJDFKPS-UHFFFAOYSA-N
XLogP4.37
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (CID 46829272) is 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccc(-c2cnc(N3CCN(C4CC4)CC3)nc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is OPOKGPLLJDFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O.C2HF3O2/c21-19(22,23)18(31,20(24,25)26)15-3-1-13(2-4-15)14-11-27-17(28-12-14)30-9-7-29(8-10-30)16-5-6-16;3-2(4,5)1(6)7/h1-4,11-12,16,31H,5-10H2;(H,6,7).
What are the key properties of 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?
2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 560.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46829272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).