4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C22H15FN6OS2 — CID 55998047

IUPAC4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H15FN6OS2/c23-15-5-7-17(8-6-15)29-20-18(9-27-29)22(26-12-25-20)32-11-16-10-31-21(28-16)14-3-1-13(2-4-14)19(24)30/h1-10,12H,11H2,(H2,24,30)
InChIKeyZYYHEQMDDQELKN-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.47
Rot. Bonds6

About 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55998047) has the molecular formula C22H15FN6OS2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55998047
Molecular FormulaC22H15FN6OS2
Molecular Weight462.54 g/mol
Exact Mass462.07
IUPAC Name4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C22H15FN6OS2/c23-15-5-7-17(8-6-15)29-20-18(9-27-29)22(26-12-25-20)32-11-16-10-31-21(28-16)14-3-1-13(2-4-14)19(24)30/h1-10,12H,11H2,(H2,24,30)
InChIKeyZYYHEQMDDQELKN-UHFFFAOYSA-N
XLogP4.47
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 55998047) is 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is NC(=O)c1ccc(-c2nc(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZYYHEQMDDQELKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6OS2/c23-15-5-7-17(8-6-15)29-20-18(9-27-29)22(26-12-25-20)32-11-16-10-31-21(28-16)14-3-1-13(2-4-14)19(24)30/h1-10,12H,11H2,(H2,24,30).
What are the key properties of 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 462.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55998047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).