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

C98H93N33O2 — CID 159400631

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

2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 159400631) has the molecular formula C98H93N33O2 and a molecular weight of 1765.05 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
• PubChem CID: 159400631
• Molecular Formula: C98H93N33O2
• Molecular Weight: 1765.05 g/mol
• Exact Mass: 1763.82
• IUPAC Name: 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC(O)C5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCN(C)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCOCC5)c(C#N)c4)n3)cc2)n1
• InChI: InChI=1S/C25H25N9.C25H24N8O.C24H22N8O.C24H22N8/c1-18-28-17-34(31-18)22-6-4-21(5-7-22)29-25-27-10-9-23(30-25)19-3-8-24(20(15-19)16-26)33-13-11-32(2)12-14-33;1-17-28-16-33(31-17)21-8-6-20(7-9-21)29-25-27-11-10-23(30-25)18-4-5-19(14-26)24(13-18)32-12-2-3-22(34)15-32;1-17-27-16-32(30-17)21-5-3-20(4-6-21)28-24-26-9-8-22(29-24)18-2-7-23(19(14-18)15-25)31-10-12-33-13-11-31;1-17-27-16-32(30-17)21-8-6-20(7-9-21)28-24-26-11-10-22(29-24)18-4-5-19(15-25)23(14-18)31-12-2-3-13-31/h3-10,15,17H,11-14H2,1-2H3,(H,27,29,30);4-11,13,16,22,34H,2-3,12,15H2,1H3,(H,27,29,30);2-9,14,16H,10-13H2,1H3,(H,26,28,29);4-11,14,16H,2-3,12-13H2,1H3,(H,26,28,29)
• InChIKey: LNHIGOKGIDFELD-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 414.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.05
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 159400631) is 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

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

The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC(O)C5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCN(C)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCOCC5)c(C#N)c4)n3)cc2)n1.

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

The InChIKey is LNHIGOKGIDFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9.C25H24N8O.C24H22N8O.C24H22N8/c1-18-28-17-34(31-18)22-6-4-21(5-7-22)29-25-27-10-9-23(30-25)19-3-8-24(20(15-19)16-26)33-13-11-32(2)12-14-33;1-17-28-16-33(31-17)21-8-6-20(7-9-21)29-25-27-11-10-23(30-25)18-4-5-19(14-26)24(13-18)32-12-2-3-22(34)15-32;1-17-27-16-32(30-17)21-5-3-20(4-6-21)28-24-26-9-8-22(29-24)18-2-7-23(19(14-18)15-25)31-10-12-33-13-11-31;1-17-27-16-32(30-17)21-8-6-20(7-9-21)28-24-26-11-10-22(29-24)18-4-5-19(15-25)23(14-18)31-12-2-3-13-31/h3-10,15,17H,11-14H2,1-2H3,(H,27,29,30);4-11,13,16,22,34H,2-3,12,15H2,1H3,(H,27,29,30);2-9,14,16H,10-13H2,1H3,(H,26,28,29);4-11,14,16H,2-3,12-13H2,1H3,(H,26,28,29).

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

2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 1765.05 g/mol, XLogP of 14.74, 20 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 159400631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).