2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C116H128N24O13 — CID 158947181

About 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile

2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158947181) has the molecular formula C116H128N24O13 and a molecular weight of 2066.45 g/mol. Its IUPAC name is 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158947181
• Molecular Formula: C116H128N24O13
• Molecular Weight: 2066.45 g/mol
• Exact Mass: 2065.01
• IUPAC Name: 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC(C)(O)C(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CC(C)(O)c1cccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)c1.CC(C)NC(=O)C1C=CC(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)=CC1.N#CCC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1
• InChI: InChI=1S/C33H39N7O4.C32H34N8O3.C26H29N5O3.C25H26N4O3/c1-33(2,42)32(41)40-13-10-28(11-14-40)44-29-8-3-23(19-24(29)20-34)31-35-12-9-30(37-31)36-25-4-6-26(7-5-25)38-15-17-39(18-16-38)27-21-43-22-27;33-11-7-31(41)40-13-9-28(10-14-40)43-29-6-1-23(19-24(29)20-34)32-35-12-8-30(37-32)36-25-2-4-26(5-3-25)38-15-17-39(18-16-38)27-21-42-22-27;1-17(2)29-26(32)18-3-6-21(7-4-18)30-24-9-12-28-25(31-24)19-5-8-23(20(15-19)16-27)34-22-10-13-33-14-11-22;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/h3-9,12,19,27-28,42H,10-11,13-18,21-22H2,1-2H3,(H,35,36,37);1-6,8,12,19,27-28H,7,9-10,13-18,21-22H2,(H,35,36,37);3,5-9,12,15,17-18,22H,4,10-11,13-14H2,1-2H3,(H,29,32)(H,28,30,31);3-8,11,14-15,21,30H,9-10,12-13H2,1-2H3,(H,27,28,29)
• InChIKey: JKYUDWQRVXSUIO-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 467.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.45
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158947181) is 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)C(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.CC(C)(O)c1cccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)c1.CC(C)NC(=O)C1C=CC(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)=CC1.N#CCC(=O)N1CCC(Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.

What is the InChIKey of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is JKYUDWQRVXSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4.C32H34N8O3.C26H29N5O3.C25H26N4O3/c1-33(2,42)32(41)40-13-10-28(11-14-40)44-29-8-3-23(19-24(29)20-34)31-35-12-9-30(37-31)36-25-4-6-26(7-5-25)38-15-17-39(18-16-38)27-21-43-22-27;33-11-7-31(41)40-13-9-28(10-14-40)43-29-6-1-23(19-24(29)20-34)32-35-12-8-30(37-32)36-25-2-4-26(5-3-25)38-15-17-39(18-16-38)27-21-42-22-27;1-17(2)29-26(32)18-3-6-21(7-4-18)30-24-9-12-28-25(31-24)19-5-8-23(20(15-19)16-27)34-22-10-13-33-14-11-22;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/h3-9,12,19,27-28,42H,10-11,13-18,21-22H2,1-2H3,(H,35,36,37);1-6,8,12,19,27-28H,7,9-10,13-18,21-22H2,(H,35,36,37);3,5-9,12,15,17-18,22H,4,10-11,13-14H2,1-2H3,(H,29,32)(H,28,30,31);3-8,11,14-15,21,30H,9-10,12-13H2,1-2H3,(H,27,28,29).

What are the key properties of 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2066.45 g/mol, XLogP of 15.50, 29 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-cyanoacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;4-[[2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide;2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).