N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C61H50ClN15O6S3 — CID 157128161

About N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 157128161) has the molecular formula C61H50ClN15O6S3 and a molecular weight of 1220.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• PubChem CID: 157128161
• Molecular Formula: C61H50ClN15O6S3
• Molecular Weight: 1220.82 g/mol
• Exact Mass: 1219.29
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• SMILES: CCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.O=C(NCc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(Cl)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
• InChI: InChI=1S/C21H17N5O3S.C21H19N5O2S.C19H14ClN5OS/c27-20(22-8-13-4-5-17-18(7-13)29-12-28-17)15-3-1-2-14(6-15)10-30-21-16-9-25-26-19(16)23-11-24-21;1-2-28-17-8-6-16(7-9-17)25-20(27)15-5-3-4-14(10-15)12-29-21-18-11-24-26-19(18)22-13-23-21;20-14-5-2-6-15(8-14)24-18(26)13-4-1-3-12(7-13)10-27-19-16-9-23-25-17(16)21-11-22-19/h1-7,9,11H,8,10,12H2,(H,22,27)(H,23,24,25,26);3-11,13H,2,12H2,1H3,(H,25,27)(H,22,23,24,26);1-9,11H,10H2,(H,24,26)(H,21,22,23,25)
• InChIKey: AITATQYUBOGDBT-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 278.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1220.82
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 157128161) is N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.O=C(NCc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(Cl)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The InChIKey is AITATQYUBOGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S.C21H19N5O2S.C19H14ClN5OS/c27-20(22-8-13-4-5-17-18(7-13)29-12-28-17)15-3-1-2-14(6-15)10-30-21-16-9-25-26-19(16)23-11-24-21;1-2-28-17-8-6-16(7-9-17)25-20(27)15-5-3-4-14(10-15)12-29-21-18-11-24-26-19(18)22-13-23-21;20-14-5-2-6-15(8-14)24-18(26)13-4-1-3-12(7-13)10-27-19-16-9-23-25-17(16)21-11-22-19/h1-7,9,11H,8,10,12H2,(H,22,27)(H,23,24,25,26);3-11,13H,2,12H2,1H3,(H,25,27)(H,22,23,24,26);1-9,11H,10H2,(H,24,26)(H,21,22,23,25).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1220.82 g/mol, XLogP of 12.15, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 157128161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).