[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone

C25H16F5N7O3 — CID 121472032

IUPAC[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2ncco2)C1
InChIInChI=1S/C25H16F5N7O3/c26-14-7-12(40-21-18(29)15(27)8-16(28)19(21)30)1-2-13(14)20-17-22(31)33-10-34-23(17)37(35-20)11-3-5-36(9-11)25(38)24-32-4-6-39-24/h1-2,4,6-8,10-11H,3,5,9H2,(H2,31,33,34)
InChIKeyWBAHZPZPDHYBCL-UHFFFAOYSA-N
MW557.44 g/mol
LogP4.64
Rot. Bonds5

About [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone

[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone (PubChem CID 121472032) has the molecular formula C25H16F5N7O3 and a molecular weight of 557.44 g/mol. Its IUPAC name is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone
PubChem CID121472032
Molecular FormulaC25H16F5N7O3
Molecular Weight557.44 g/mol
Exact Mass557.12
IUPAC Name[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2ncco2)C1
InChIInChI=1S/C25H16F5N7O3/c26-14-7-12(40-21-18(29)15(27)8-16(28)19(21)30)1-2-13(14)20-17-22(31)33-10-34-23(17)37(35-20)11-3-5-36(9-11)25(38)24-32-4-6-39-24/h1-2,4,6-8,10-11H,3,5,9H2,(H2,31,33,34)
InChIKeyWBAHZPZPDHYBCL-UHFFFAOYSA-N
XLogP4.64
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The IUPAC name of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone (CID 121472032) is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The canonical SMILES for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2ncco2)C1.
What is the InChIKey of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone?
The InChIKey is WBAHZPZPDHYBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N7O3/c26-14-7-12(40-21-18(29)15(27)8-16(28)19(21)30)1-2-13(14)20-17-22(31)33-10-34-23(17)37(35-20)11-3-5-36(9-11)25(38)24-32-4-6-39-24/h1-2,4,6-8,10-11H,3,5,9H2,(H2,31,33,34).
What are the key properties of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone?
[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone has a molecular weight of 557.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 121472032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).