5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile

C115H124N24O13S — CID 158410652

About 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile

5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 158410652) has the molecular formula C115H124N24O13S and a molecular weight of 2082.48 g/mol. Its IUPAC name is 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 158410652
• Molecular Formula: C115H124N24O13S
• Molecular Weight: 2082.48 g/mol
• Exact Mass: 2080.95
• IUPAC Name: 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile
• SMILES: CC(=O)CCC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CCC=O)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1N1CCCC1
• InChI: InChI=1S/C34H39N7O4.C33H37N7O4.C25H26N6O.C23H22N4O4S/c1-24(42)2-9-33(43)41-14-11-30(12-15-41)45-31-8-3-25(20-26(31)21-35)34-36-13-10-32(38-34)37-27-4-6-28(7-5-27)39-16-18-40(19-17-39)29-22-44-23-29;34-21-25-20-24(3-8-30(25)44-29-10-13-40(14-11-29)32(42)2-1-19-41)33-35-12-9-31(37-33)36-26-4-6-27(7-5-26)38-15-17-39(18-16-38)28-22-43-23-28;26-18-20-17-19(3-8-23(20)31-11-1-2-12-31)25-27-10-9-24(29-25)28-21-4-6-22(7-5-21)30-13-15-32-16-14-30;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/h3-8,10,13,20,29-30H,2,9,11-12,14-19,22-23H2,1H3,(H,36,37,38);3-9,12,19-20,28-29H,1-2,10-11,13-18,22-23H2,(H,35,36,37);3-10,17H,1-2,11-16H2,(H,27,28,29);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27)
• InChIKey: GZGOXIFQBZOEOC-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 439.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.48
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile (CID 158410652) is 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile is CC(=O)CCC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)CCC=O)CC1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1N1CCCC1.

What is the InChIKey of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is GZGOXIFQBZOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4.C33H37N7O4.C25H26N6O.C23H22N4O4S/c1-24(42)2-9-33(43)41-14-11-30(12-15-41)45-31-8-3-25(20-26(31)21-35)34-36-13-10-32(38-34)37-27-4-6-28(7-5-27)39-16-18-40(19-17-39)29-22-44-23-29;34-21-25-20-24(3-8-30(25)44-29-10-13-40(14-11-29)32(42)2-1-19-41)33-35-12-9-31(37-33)36-26-4-6-27(7-5-26)38-15-17-39(18-16-38)28-22-43-23-28;26-18-20-17-19(3-8-23(20)31-11-1-2-12-31)25-27-10-9-24(29-25)28-21-4-6-22(7-5-21)30-13-15-32-16-14-30;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/h3-8,10,13,20,29-30H,2,9,11-12,14-19,22-23H2,1H3,(H,36,37,38);3-9,12,19-20,28-29H,1-2,10-11,13-18,22-23H2,(H,35,36,37);3-10,17H,1-2,11-16H2,(H,27,28,29);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27).

What are the key properties of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile?

5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 2082.48 g/mol, XLogP of 15.56, 31 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxobutanoyl)piperidin-4-yl]oxybenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[1-(4-oxopentanoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 158410652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).