2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C94H84F3N35O4 — CID 160923689

About 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 160923689) has the molecular formula C94H84F3N35O4 and a molecular weight of 1824.94 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 160923689
• Molecular Formula: C94H84F3N35O4
• Molecular Weight: 1824.94 g/mol
• Exact Mass: 1823.74
• IUPAC Name: 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.Cn1nnnc1-c1ccc(Nc2nccc(-c3cc(C#N)cc(N4CCOCC4)c3)n2)cc1.Cn1nnnc1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C24H19F3N8O.C24H23N9O.2C23H21N9O/c25-24(26,27)22-30-15-35(33-22)19-3-1-18(2-4-19)31-23-29-6-5-21(32-23)17-11-16(14-28)12-20(13-17)34-7-9-36-10-8-34;1-32-23(29-30-31-32)16-2-5-19(6-3-16)27-24-26-11-8-21(28-24)17-4-7-22(18(14-17)15-25)33-12-9-20(34)10-13-33;1-31-22(28-29-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32;1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h1-6,11-13,15H,7-10H2,(H,29,31,32);2-8,11,14,20,34H,9-10,12-13H2,1H3,(H,26,27,28);2*2-7,12-14H,8-11H2,1H3,(H,25,26,27)
• InChIKey: SSJCPBHMOZTODM-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 468.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.94
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 160923689) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.Cn1nnnc1-c1ccc(Nc2nccc(-c3cc(C#N)cc(N4CCOCC4)c3)n2)cc1.Cn1nnnc1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.

What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is SSJCPBHMOZTODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O.C24H23N9O.2C23H21N9O/c25-24(26,27)22-30-15-35(33-22)19-3-1-18(2-4-19)31-23-29-6-5-21(32-23)17-11-16(14-28)12-20(13-17)34-7-9-36-10-8-34;1-32-23(29-30-31-32)16-2-5-19(6-3-16)27-24-26-11-8-21(28-24)17-4-7-22(18(14-17)15-25)33-12-9-20(34)10-13-33;1-31-22(28-29-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32;1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h1-6,11-13,15H,7-10H2,(H,29,31,32);2-8,11,14,20,34H,9-10,12-13H2,1H3,(H,26,27,28);2*2-7,12-14H,8-11H2,1H3,(H,25,26,27).

What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 1824.94 g/mol, XLogP of 12.68, 20 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;3-[2-[4-(1-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 160923689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).