3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone

C117H102N16O11S3 — CID 159431297

About 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone

3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone (PubChem CID 159431297) has the molecular formula C117H102N16O11S3 and a molecular weight of 2004.40 g/mol. Its IUPAC name is 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone
• PubChem CID: 159431297
• Molecular Formula: C117H102N16O11S3
• Molecular Weight: 2004.40 g/mol
• Exact Mass: 2002.71
• IUPAC Name: 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone
• SMILES: C/C=C/S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CS(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC(=O)C(=[N+]=[N-])C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.Cc1nc(C(=O)Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1
• InChI: InChI=1S/C30H25N5O3.C30H25N5O2S.C29H27N3O3S.C28H25N3O3S/c1-19-5-6-22(14-25(19)17-29-33-13-11-26(34-29)24-4-3-12-32-18-24)16-27(37)23-9-7-21(8-10-23)15-28(38)30(35-31)20(2)36;1-19-5-6-22(14-25(19)17-29-32-13-11-26(34-29)24-4-3-12-31-18-24)16-27(36)23-9-7-21(8-10-23)15-28(37)30-33-20(2)38-35-30;1-3-15-36(34,35)20-22-8-10-24(11-9-22)28(33)17-23-7-6-21(2)26(16-23)18-29-31-14-12-27(32-29)25-5-4-13-30-19-25;1-3-35(33,34)19-21-8-10-23(11-9-21)27(32)16-22-7-6-20(2)25(15-22)17-28-30-14-12-26(31-28)24-5-4-13-29-18-24/h2*3-14,18H,15-17H2,1-2H3;3-16,19H,17-18,20H2,1-2H3;3-15,18H,1,16-17,19H2,2H3/b;;15-3+
• InChIKey: LRABXGLBARCALV-WUJZKOJLSA-N
• XLogP: 19.92
• TPSA: 404.63 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.40
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The IUPAC name of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone (CID 159431297) is 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone.

What is the SMILES notation for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The canonical SMILES for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone is C/C=C/S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CS(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.CC(=O)C(=[N+]=[N-])C(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1.Cc1nc(C(=O)Cc2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc2)ns1.

What is the InChIKey of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

The InChIKey is LRABXGLBARCALV-WUJZKOJLSA-N. The full InChI is InChI=1S/C30H25N5O3.C30H25N5O2S.C29H27N3O3S.C28H25N3O3S/c1-19-5-6-22(14-25(19)17-29-33-13-11-26(34-29)24-4-3-12-32-18-24)16-27(37)23-9-7-21(8-10-23)15-28(38)30(35-31)20(2)36;1-19-5-6-22(14-25(19)17-29-32-13-11-26(34-29)24-4-3-12-31-18-24)16-27(36)23-9-7-21(8-10-23)15-28(37)30-33-20(2)38-35-30;1-3-15-36(34,35)20-22-8-10-24(11-9-22)28(33)17-23-7-6-21(2)26(16-23)18-29-31-14-12-27(32-29)25-5-4-13-30-19-25;1-3-35(33,34)19-21-8-10-23(11-9-21)27(32)16-22-7-6-20(2)25(15-22)17-28-30-14-12-26(31-28)24-5-4-13-29-18-24/h2*3-14,18H,15-17H2,1-2H3;3-16,19H,17-18,20H2,1-2H3;3-15,18H,1,16-17,19H2,2H3/b;;15-3+;.

What are the key properties of 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone?

3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone has a molecular weight of 2004.40 g/mol, XLogP of 19.92, 37 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diazo-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pentane-2,4-dione;1-[4-(ethenylsulfonylmethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(5-methyl-1,2,4-thiadiazol-3-yl)ethanone;2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 159431297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).