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

C21H16FN5O3S — CID 15944861

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN5O3S/c22-14-2-4-15(5-3-14)27-20-16(9-26-27)21(25-11-24-20)31-10-19(28)23-8-13-1-6-17-18(7-13)30-12-29-17/h1-7,9,11H,8,10,12H2,(H,23,28)
InChIKeyBBEQVVOPUFFILE-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.09
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 15944861) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID15944861
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H16FN5O3S/c22-14-2-4-15(5-3-14)27-20-16(9-26-27)21(25-11-24-20)31-10-19(28)23-8-13-1-6-17-18(7-13)30-12-29-17/h1-7,9,11H,8,10,12H2,(H,23,28)
InChIKeyBBEQVVOPUFFILE-UHFFFAOYSA-N
XLogP3.09
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 15944861) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is BBEQVVOPUFFILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c22-14-2-4-15(5-3-14)27-20-16(9-26-27)21(25-11-24-20)31-10-19(28)23-8-13-1-6-17-18(7-13)30-12-29-17/h1-7,9,11H,8,10,12H2,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 437.46 g/mol, XLogP of 3.09, 6 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-ylmethyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 15944861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).