N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide

C62H56N16O4S3 — CID 158318071

About N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide

N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 158318071) has the molecular formula C62H56N16O4S3 and a molecular weight of 1185.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 158318071
• Molecular Formula: C62H56N16O4S3
• Molecular Weight: 1185.44 g/mol
• Exact Mass: 1184.38
• IUPAC Name: N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• SMILES: COc1ccccc1NC(=O)c1cccc(CSc2ncnc3[nH]ncc23)c1.Cc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1C(C)C.O=C(NCc1ccncc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
• InChI: InChI=1S/C23H23N5OS.C20H17N5O2S.C19H16N6OS/c1-14(2)19-8-7-18(9-15(19)3)27-22(29)17-6-4-5-16(10-17)12-30-23-20-11-26-28-21(20)24-13-25-23;1-27-17-8-3-2-7-16(17)24-19(26)14-6-4-5-13(9-14)11-28-20-15-10-23-25-18(15)21-12-22-20;26-18(21-9-13-4-6-20-7-5-13)15-3-1-2-14(8-15)11-27-19-16-10-24-25-17(16)22-12-23-19/h4-11,13-14H,12H2,1-3H3,(H,27,29)(H,24,25,26,28);2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25);1-8,10,12H,9,11H2,(H,21,26)(H,22,23,24,25)
• InChIKey: GOMYORMQPNACHW-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 272.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1185.44
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide (CID 158318071) is N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide.

What is the SMILES notation for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide?

The canonical SMILES for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide is COc1ccccc1NC(=O)c1cccc(CSc2ncnc3[nH]ncc23)c1.Cc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1C(C)C.O=C(NCc1ccncc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.

What is the InChIKey of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is GOMYORMQPNACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS.C20H17N5O2S.C19H16N6OS/c1-14(2)19-8-7-18(9-15(19)3)27-22(29)17-6-4-5-16(10-17)12-30-23-20-11-26-28-21(20)24-13-25-23;1-27-17-8-3-2-7-16(17)24-19(26)14-6-4-5-13(9-14)11-28-20-15-10-23-25-18(15)21-12-22-20;26-18(21-9-13-4-6-20-7-5-13)15-3-1-2-14(8-15)11-27-19-16-10-24-25-17(16)22-12-23-19/h4-11,13-14H,12H2,1-3H3,(H,27,29)(H,24,25,26,28);2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25);1-8,10,12H,9,11H2,(H,21,26)(H,22,23,24,25).

What are the key properties of N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide?

N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 1185.44 g/mol, XLogP of 12.21, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 158318071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).