N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C61H49FN16O4S4 — CID 158335272

About N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 158335272) has the molecular formula C61H49FN16O4S4 and a molecular weight of 1217.44 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• PubChem CID: 158335272
• Molecular Formula: C61H49FN16O4S4
• Molecular Weight: 1217.44 g/mol
• Exact Mass: 1216.30
• IUPAC Name: N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• SMILES: COc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.CSc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.N#CCc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
• InChI: InChI=1S/C21H16N6OS.C20H16FN5O2S.C20H17N5OS2/c22-9-8-14-4-6-17(7-5-14)26-20(28)16-3-1-2-15(10-16)12-29-21-18-11-25-27-19(18)23-13-24-21;1-28-17-6-5-14(8-16(17)21)25-19(27)13-4-2-3-12(7-13)10-29-20-15-9-24-26-18(15)22-11-23-20;1-27-16-7-5-15(6-8-16)24-19(26)14-4-2-3-13(9-14)11-28-20-17-10-23-25-18(17)21-12-22-20/h1-7,10-11,13H,8,12H2,(H,26,28)(H,23,24,25,27);2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25)
• InChIKey: GQMSNMRUGODDOD-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 283.70 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	1217.44
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 158335272) is N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is COc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.CSc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.N#CCc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.

What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The InChIKey is GQMSNMRUGODDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS.C20H16FN5O2S.C20H17N5OS2/c22-9-8-14-4-6-17(7-5-14)26-20(28)16-3-1-2-15(10-16)12-29-21-18-11-25-27-19(18)23-13-24-21;1-28-17-6-5-14(8-16(17)21)25-19(27)13-4-2-3-12(7-13)10-29-20-15-9-24-26-18(15)22-11-23-20;1-27-16-7-5-15(6-8-16)24-19(26)14-4-2-3-13(9-14)11-28-20-17-10-23-25-18(17)21-12-22-20/h1-7,10-11,13H,8,12H2,(H,26,28)(H,23,24,25,27);2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25).

What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1217.44 g/mol, XLogP of 12.63, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 158335272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).