tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H26F3N5O4 — CID 135908575

IUPACtert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(33)30-10-6-8-15(13-30)31-19-16(12-27-31)20(32)29-18(28-19)11-14-7-4-5-9-17(14)34-23(24,25)26/h4-5,7,9,12,15H,6,8,10-11,13H2,1-3H3,(H,28,29,32)
InChIKeyXIWVISGTLOOCDM-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 135908575) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID135908575
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Nametert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(33)30-10-6-8-15(13-30)31-19-16(12-27-31)20(32)29-18(28-19)11-14-7-4-5-9-17(14)34-23(24,25)26/h4-5,7,9,12,15H,6,8,10-11,13H2,1-3H3,(H,28,29,32)
InChIKeyXIWVISGTLOOCDM-UHFFFAOYSA-N
XLogP4.18
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 135908575) is tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)C1.
What is the InChIKey of tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XIWVISGTLOOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(33)30-10-6-8-15(13-30)31-19-16(12-27-31)20(32)29-18(28-19)11-14-7-4-5-9-17(14)34-23(24,25)26/h4-5,7,9,12,15H,6,8,10-11,13H2,1-3H3,(H,28,29,32).
What are the key properties of tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135908575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).