N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C20H14FN5O3S — CID 18561793

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O3S/c21-12-1-4-14(5-2-12)26-19-15(8-24-26)20(23-10-22-19)30-9-18(27)25-13-3-6-16-17(7-13)29-11-28-16/h1-8,10H,9,11H2,(H,25,27)
InChIKeyHVIRXFCJBKYOHO-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.41
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 18561793) has the molecular formula C20H14FN5O3S and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID18561793
Molecular FormulaC20H14FN5O3S
Molecular Weight423.43 g/mol
Exact Mass423.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H14FN5O3S/c21-12-1-4-14(5-2-12)26-19-15(8-24-26)20(23-10-22-19)30-9-18(27)25-13-3-6-16-17(7-13)29-11-28-16/h1-8,10H,9,11H2,(H,25,27)
InChIKeyHVIRXFCJBKYOHO-UHFFFAOYSA-N
XLogP3.41
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 18561793) is N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is HVIRXFCJBKYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O3S/c21-12-1-4-14(5-2-12)26-19-15(8-24-26)20(23-10-22-19)30-9-18(27)25-13-3-6-16-17(7-13)29-11-28-16/h1-8,10H,9,11H2,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 423.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 18561793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).