2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C17H16F3N3O3 — CID 59416208

IUPAC2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Oc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-10(2)26-16-22-14-13(7-8-21-14)15(24)23(16)11-3-5-12(6-4-11)25-9-17(18,19)20/h3-8,10,21H,9H2,1-2H3
InChIKeyWELWBYKQZJXSJX-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.44
Rot. Bonds5

About 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 59416208) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID59416208
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Oc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O3/c1-10(2)26-16-22-14-13(7-8-21-14)15(24)23(16)11-3-5-12(6-4-11)25-9-17(18,19)20/h3-8,10,21H,9H2,1-2H3
InChIKeyWELWBYKQZJXSJX-UHFFFAOYSA-N
XLogP3.44
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-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 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 59416208) is 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)Oc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WELWBYKQZJXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10(2)26-16-22-14-13(7-8-21-14)15(24)23(16)11-3-5-12(6-4-11)25-9-17(18,19)20/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 367.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59416208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).