4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one

C16H13F3N6O2 — CID 123644101

IUPAC4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one
SMILESNc1ncc2cnn(Cc3c(F)c(F)cc(N4CCOCC4=O)c3F)c2n1
InChIInChI=1S/C16H13F3N6O2/c17-10-3-11(24-1-2-27-7-12(24)26)14(19)9(13(10)18)6-25-15-8(5-22-25)4-21-16(20)23-15/h3-5H,1-2,6-7H2,(H2,20,21,23)
InChIKeyQHWBJQMNZZPILF-UHFFFAOYSA-N
MW378.31 g/mol
LogP1.24
Rot. Bonds3

About 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one

4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one (PubChem CID 123644101) has the molecular formula C16H13F3N6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one
PubChem CID123644101
Molecular FormulaC16H13F3N6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one
SMILESNc1ncc2cnn(Cc3c(F)c(F)cc(N4CCOCC4=O)c3F)c2n1
InChIInChI=1S/C16H13F3N6O2/c17-10-3-11(24-1-2-27-7-12(24)26)14(19)9(13(10)18)6-25-15-8(5-22-25)4-21-16(20)23-15/h3-5H,1-2,6-7H2,(H2,20,21,23)
InChIKeyQHWBJQMNZZPILF-UHFFFAOYSA-N
XLogP1.24
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one?
The IUPAC name of 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one (CID 123644101) is 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one is Nc1ncc2cnn(Cc3c(F)c(F)cc(N4CCOCC4=O)c3F)c2n1.
What is the InChIKey of 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one?
The InChIKey is QHWBJQMNZZPILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2/c17-10-3-11(24-1-2-27-7-12(24)26)14(19)9(13(10)18)6-25-15-8(5-22-25)4-21-16(20)23-15/h3-5H,1-2,6-7H2,(H2,20,21,23).
What are the key properties of 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one?
4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one has a molecular weight of 378.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2,4,5-trifluorophenyl]morpholin-3-one is sourced from PubChem (CID 123644101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).