N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C22H20N6O3S — CID 2037562

IUPACN-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H20N6O3S/c1-14(29)26-15-8-9-19(31-2)18(10-15)27-20(30)12-32-22-17-11-25-28(21(17)23-13-24-22)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyAUQLWMHLSAJIPP-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.51
Rot. Bonds7

About N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 2037562) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID2037562
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H20N6O3S/c1-14(29)26-15-8-9-19(31-2)18(10-15)27-20(30)12-32-22-17-11-25-28(21(17)23-13-24-22)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyAUQLWMHLSAJIPP-UHFFFAOYSA-N
XLogP3.51
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 2037562) is N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is COc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is AUQLWMHLSAJIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14(29)26-15-8-9-19(31-2)18(10-15)27-20(30)12-32-22-17-11-25-28(21(17)23-13-24-22)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 448.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).