2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H21F3N8O2 — CID 53196716

IUPAC2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)36-17-6-4-16(5-7-17)31-20(35)14-34-22-18(13-30-34)21(28-15-29-22)33-11-9-32(10-12-33)19-3-1-2-8-27-19/h1-8,13,15H,9-12,14H2,(H,31,35)
InChIKeyBZESZCIWWYNHPV-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53196716) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID53196716
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)36-17-6-4-16(5-7-17)31-20(35)14-34-22-18(13-30-34)21(28-15-29-22)33-11-9-32(10-12-33)19-3-1-2-8-27-19/h1-8,13,15H,9-12,14H2,(H,31,35)
InChIKeyBZESZCIWWYNHPV-UHFFFAOYSA-N
XLogP3.09
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 53196716) is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cn1ncc2c(N3CCN(c4ccccn4)CC3)ncnc21)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BZESZCIWWYNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c24-23(25,26)36-17-6-4-16(5-7-17)31-20(35)14-34-22-18(13-30-34)21(28-15-29-22)33-11-9-32(10-12-33)19-3-1-2-8-27-19/h1-8,13,15H,9-12,14H2,(H,31,35).
What are the key properties of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 498.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53196716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).