5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one

C26H20F5N7O3S — CID 118494242

IUPAC5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCCN(C(=O)C2CNC(=O)S2)C1
InChIInChI=1S/C26H20F5N7O3S/c27-14-6-12(41-22-19(30)15(28)7-16(29)20(22)31)3-4-13(14)21-18-23(32)34-10-35-24(18)38(36-21)11-2-1-5-37(9-11)25(39)17-8-33-26(40)42-17/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,33,40)(H2,32,34,35)
InChIKeyRUWINPDUVNIROF-UHFFFAOYSA-N
MW605.55 g/mol
LogP4.55
Rot. Bonds5

About 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one

5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 118494242) has the molecular formula C26H20F5N7O3S and a molecular weight of 605.55 g/mol. Its IUPAC name is 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one
PubChem CID118494242
Molecular FormulaC26H20F5N7O3S
Molecular Weight605.55 g/mol
Exact Mass605.13
IUPAC Name5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCCN(C(=O)C2CNC(=O)S2)C1
InChIInChI=1S/C26H20F5N7O3S/c27-14-6-12(41-22-19(30)15(28)7-16(29)20(22)31)3-4-13(14)21-18-23(32)34-10-35-24(18)38(36-21)11-2-1-5-37(9-11)25(39)17-8-33-26(40)42-17/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,33,40)(H2,32,34,35)
InChIKeyRUWINPDUVNIROF-UHFFFAOYSA-N
XLogP4.55
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one?
The IUPAC name of 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one (CID 118494242) is 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCCN(C(=O)C2CNC(=O)S2)C1.
What is the InChIKey of 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one?
The InChIKey is RUWINPDUVNIROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N7O3S/c27-14-6-12(41-22-19(30)15(28)7-16(29)20(22)31)3-4-13(14)21-18-23(32)34-10-35-24(18)38(36-21)11-2-1-5-37(9-11)25(39)17-8-33-26(40)42-17/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,33,40)(H2,32,34,35).
What are the key properties of 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one?
5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 605.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 118494242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).