5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile

C98H96F3N17O13S — CID 158407960

About 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile

5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 158407960) has the molecular formula C98H96F3N17O13S and a molecular weight of 1809.01 g/mol. Its IUPAC name is 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 158407960
• Molecular Formula: C98H96F3N17O13S
• Molecular Weight: 1809.01 g/mol
• Exact Mass: 1807.70
• IUPAC Name: 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile
• SMILES: CC(C)(O)c1cccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)c1.CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C(O)C(F)(F)F)c3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C26H27N5O3.C25H26N4O3.C24H21F3N4O3.C23H22N4O4S/c27-18-20-17-19(1-6-24(20)34-23-8-13-32-14-9-23)26-28-10-7-25(30-26)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31;1-25(2,30)19-4-3-5-20(15-19)28-23-8-11-27-24(29-23)17-6-7-22(18(14-17)16-26)32-21-9-12-31-13-10-21;25-24(26,27)22(32)15-2-1-3-18(13-15)30-21-6-9-29-23(31-21)16-4-5-20(17(12-16)14-28)34-19-7-10-33-11-8-19;1-32(28,29)20-5-3-18(4-6-20)26-22-8-11-25-23(27-22)16-2-7-21(17(14-16)15-24)31-19-9-12-30-13-10-19/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30);3-8,11,14-15,21,30H,9-10,12-13H2,1-2H3,(H,27,28,29);1-6,9,12-13,19,22,32H,7-8,10-11H2,(H,29,30,31);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27)
• InChIKey: GYXZIGBMAWKMQL-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 407.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.01
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile (CID 158407960) is 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile is CC(C)(O)c1cccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)c1.CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C(O)C(F)(F)F)c3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is GYXZIGBMAWKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C25H26N4O3.C24H21F3N4O3.C23H22N4O4S/c27-18-20-17-19(1-6-24(20)34-23-8-13-32-14-9-23)26-28-10-7-25(30-26)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31;1-25(2,30)19-4-3-5-20(15-19)28-23-8-11-27-24(29-23)17-6-7-22(18(14-17)16-26)32-21-9-12-31-13-10-21;25-24(26,27)22(32)15-2-1-3-18(13-15)30-21-6-9-29-23(31-21)16-4-5-20(17(12-16)14-28)34-19-7-10-33-11-8-19;1-32(28,29)20-5-3-18(4-6-20)26-22-8-11-25-23(27-22)16-2-7-21(17(14-16)15-24)31-19-9-12-30-13-10-19/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30);3-8,11,14-15,21,30H,9-10,12-13H2,1-2H3,(H,27,28,29);1-6,9,12-13,19,22,32H,7-8,10-11H2,(H,29,30,31);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27).

What are the key properties of 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?

5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1809.01 g/mol, XLogP of 17.33, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158407960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).