N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

C54H54N8O3S2 — CID 161248440

About N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (PubChem CID 161248440) has the molecular formula C54H54N8O3S2 and a molecular weight of 927.21 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
• PubChem CID: 161248440
• Molecular Formula: C54H54N8O3S2
• Molecular Weight: 927.21 g/mol
• Exact Mass: 926.38
• IUPAC Name: N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
• SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(C(C)(C)C)c1.COc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4cnccn4)c3)cc2)cc1
• InChI: InChI=1S/C27H31N5OS.C27H23N3O2S/c1-26(2,3)19-11-20(27(4,5)6)13-21(12-19)31-24(33)18-9-7-8-17(10-18)15-34-25-22-14-30-32-23(22)28-16-29-25;1-32-25-13-9-21(10-14-25)6-5-20-7-11-24(12-8-20)30-27(31)23-4-2-3-22(17-23)19-33-26-18-28-15-16-29-26/h7-14,16H,15H2,1-6H3,(H,31,33)(H,28,29,30,32);2-18H,19H2,1H3,(H,30,31)/b;6-5+
• InChIKey: VAYHSFDMQPRBNO-MXDQRGINSA-N
• XLogP: 12.69
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.21
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The IUPAC name of N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (CID 161248440) is N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc(C(C)(C)C)c1.COc1ccc(/C=C/c2ccc(NC(=O)c3cccc(CSc4cnccn4)c3)cc2)cc1.

What is the InChIKey of N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

The InChIKey is VAYHSFDMQPRBNO-MXDQRGINSA-N. The full InChI is InChI=1S/C27H31N5OS.C27H23N3O2S/c1-26(2,3)19-11-20(27(4,5)6)13-21(12-19)31-24(33)18-9-7-8-17(10-18)15-34-25-22-14-30-32-23(22)28-16-29-25;1-32-25-13-9-21(10-14-25)6-5-20-7-11-24(12-8-20)30-27(31)23-4-2-3-22(17-23)19-33-26-18-28-15-16-29-26/h7-14,16H,15H2,1-6H3,(H,31,33)(H,28,29,30,32);2-18H,19H2,1H3,(H,30,31)/b;6-5+.

What are the key properties of N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?

N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide has a molecular weight of 927.21 g/mol, XLogP of 12.69, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 161248440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).