1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H18F3N5O2 — CID 137260973

IUPAC1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCOCC(F)(F)F)nc21
InChIInChI=1S/C13H18F3N5O2/c1-12(2,3)21-9-8(6-18-21)10(22)20-11(19-9)17-4-5-23-7-13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,17,19,20,22)
InChIKeyAOLXBYGIERKIAL-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.87
Rot. Bonds5

About 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260973) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260973
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCCOCC(F)(F)F)nc21
InChIInChI=1S/C13H18F3N5O2/c1-12(2,3)21-9-8(6-18-21)10(22)20-11(19-9)17-4-5-23-7-13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,17,19,20,22)
InChIKeyAOLXBYGIERKIAL-UHFFFAOYSA-N
XLogP1.87
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260973) is 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCCOCC(F)(F)F)nc21.
What is the InChIKey of 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AOLXBYGIERKIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-12(2,3)21-9-8(6-18-21)10(22)20-11(19-9)17-4-5-23-7-13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,17,19,20,22).
What are the key properties of 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 333.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).