2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione

C22H15F3N6O3 — CID 42633495

IUPAC2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H15F3N6O3/c23-22(24,25)34-14-7-5-13(6-8-14)29-18-17-11-28-31(19(17)27-12-26-18)10-9-30-20(32)15-3-1-2-4-16(15)21(30)33/h1-8,11-12H,9-10H2,(H,26,27,29)
InChIKeyLJLWZMUURKOAFD-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.76
Rot. Bonds6

About 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 42633495) has the molecular formula C22H15F3N6O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID42633495
Molecular FormulaC22H15F3N6O3
Molecular Weight468.40 g/mol
Exact Mass468.12
IUPAC Name2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C22H15F3N6O3/c23-22(24,25)34-14-7-5-13(6-8-14)29-18-17-11-28-31(19(17)27-12-26-18)10-9-30-20(32)15-3-1-2-4-16(15)21(30)33/h1-8,11-12H,9-10H2,(H,26,27,29)
InChIKeyLJLWZMUURKOAFD-UHFFFAOYSA-N
XLogP3.76
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione (CID 42633495) is 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is LJLWZMUURKOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O3/c23-22(24,25)34-14-7-5-13(6-8-14)29-18-17-11-28-31(19(17)27-12-26-18)10-9-30-20(32)15-3-1-2-4-16(15)21(30)33/h1-8,11-12H,9-10H2,(H,26,27,29).
What are the key properties of 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 468.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 42633495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).