5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

C111H115F3N20O13S — CID 157066208

About 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 157066208) has the molecular formula C111H115F3N20O13S and a molecular weight of 2026.33 g/mol. Its IUPAC name is 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 157066208
• Molecular Formula: C111H115F3N20O13S
• Molecular Weight: 2026.33 g/mol
• Exact Mass: 2024.86
• IUPAC Name: 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
• SMILES: CS(=O)(=O)N1CCN(c2ccc(Nc3ccnc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C4CCC(C5COC5)CC4)c3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H34N4O3.C29H32N6O3.C27H30N6O4S.C24H19F3N4O3/c32-18-25-16-24(8-9-29(25)38-28-11-14-36-15-12-28)31-33-13-10-30(35-31)34-27-3-1-2-23(17-27)21-4-6-22(7-5-21)26-19-37-20-26;30-18-22-17-21(1-6-27(22)38-26-8-15-36-16-9-26)29-31-10-7-28(33-29)32-23-2-4-24(5-3-23)34-11-13-35(14-12-34)25-19-37-20-25;1-38(34,35)33-14-12-32(13-15-33)23-5-3-22(4-6-23)30-26-8-11-29-27(31-26)20-2-7-25(21(18-20)19-28)37-24-9-16-36-17-10-24;25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-3,8-10,13,16-17,21-22,26,28H,4-7,11-12,14-15,19-20H2,(H,33,34,35);1-7,10,17,25-26H,8-9,11-16,19-20H2,(H,31,32,33);2-8,11,18,24H,9-10,12-17H2,1H3,(H,29,30,31);1-7,10,13,19H,8-9,11-12H2,(H,29,30,31)
• InChIKey: ABXCEEWZPHERRH-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 402.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.33
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (CID 157066208) is 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is CS(=O)(=O)N1CCN(c2ccc(Nc3ccnc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)CC1.N#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C4CCC(C5COC5)CC4)c3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is ABXCEEWZPHERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3.C29H32N6O3.C27H30N6O4S.C24H19F3N4O3/c32-18-25-16-24(8-9-29(25)38-28-11-14-36-15-12-28)31-33-13-10-30(35-31)34-27-3-1-2-23(17-27)21-4-6-22(7-5-21)26-19-37-20-26;30-18-22-17-21(1-6-27(22)38-26-8-15-36-16-9-26)29-31-10-7-28(33-29)32-23-2-4-24(5-3-23)34-11-13-35(14-12-34)25-19-37-20-25;1-38(34,35)33-14-12-32(13-15-33)23-5-3-22(4-6-23)30-26-8-11-29-27(31-26)20-2-7-25(21(18-20)19-28)37-24-9-16-36-17-10-24;25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-3,8-10,13,16-17,21-22,26,28H,4-7,11-12,14-15,19-20H2,(H,33,34,35);1-7,10,17,25-26H,8-9,11-16,19-20H2,(H,31,32,33);2-8,11,18,24H,9-10,12-17H2,1H3,(H,29,30,31);1-7,10,13,19H,8-9,11-12H2,(H,29,30,31).

What are the key properties of 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?

5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 2026.33 g/mol, XLogP of 18.53, 27 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-[4-(oxetan-3-yl)cyclohexyl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157066208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).