5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile

C100H95BrN32O4 — CID 159612493

About 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile

5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile (PubChem CID 159612493) has the molecular formula C100H95BrN32O4 and a molecular weight of 1888.98 g/mol. Its IUPAC name is 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile
• PubChem CID: 159612493
• Molecular Formula: C100H95BrN32O4
• Molecular Weight: 1888.98 g/mol
• Exact Mass: 1886.74
• IUPAC Name: 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile
• SMILES: CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCOCC5)cc4C#N)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4C#N)n3)cc2)n1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)ccc1N1CCC(O)CC1
• InChI: InChI=1S/C28H30N8O.C24H21BrN8O.2C24H22N8O/c1-28(2,3)26-31-18-36(34-26)22-7-5-21(6-8-22)32-27-30-13-10-24(33-27)19-4-9-25(20(16-19)17-29)35-14-11-23(37)12-15-35;25-23-28-15-33(31-23)19-4-2-18(3-5-19)29-24-27-10-7-21(30-24)16-1-6-22(17(13-16)14-26)32-11-8-20(34)9-12-32;1-17-27-16-32(30-17)20-4-2-19(3-5-20)28-24-26-9-8-23(29-24)22-7-6-21(14-18(22)15-25)31-10-12-33-13-11-31;1-17-27-16-32(30-17)19-7-5-18(6-8-19)28-24-26-10-9-22(29-24)20-3-2-4-23(21(20)15-25)31-11-13-33-14-12-31/h4-10,13,16,18,23,37H,11-12,14-15H2,1-3H3,(H,30,32,33);1-7,10,13,15,20,34H,8-9,11-12H2,(H,27,29,30);2-9,14,16H,10-13H2,1H3,(H,26,28,29);2-10,16H,11-14H2,1H3,(H,26,28,29)
• InChIKey: MMWKIUJAXZDOER-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 441.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.98
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile?

The IUPAC name of 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile (CID 159612493) is 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile.

What is the SMILES notation for 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile?

The canonical SMILES for 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCOCC5)cc4C#N)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4C#N)n3)cc2)n1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)ccc1N1CCC(O)CC1.

What is the InChIKey of 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile?

The InChIKey is MMWKIUJAXZDOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O.C24H21BrN8O.2C24H22N8O/c1-28(2,3)26-31-18-36(34-26)22-7-5-21(6-8-22)32-27-30-13-10-24(33-27)19-4-9-25(20(16-19)17-29)35-14-11-23(37)12-15-35;25-23-28-15-33(31-23)19-4-2-18(3-5-19)29-24-27-10-7-21(30-24)16-1-6-22(17(13-16)14-26)32-11-8-20(34)9-12-32;1-17-27-16-32(30-17)20-4-2-19(3-5-20)28-24-26-9-8-23(29-24)22-7-6-21(14-18(22)15-25)31-10-12-33-13-11-31;1-17-27-16-32(30-17)19-7-5-18(6-8-19)28-24-26-10-9-22(29-24)20-3-2-4-23(21(20)15-25)31-11-13-33-14-12-31/h4-10,13,16,18,23,37H,11-12,14-15H2,1-3H3,(H,30,32,33);1-7,10,13,15,20,34H,8-9,11-12H2,(H,27,29,30);2-9,14,16H,10-13H2,1H3,(H,26,28,29);2-10,16H,11-14H2,1H3,(H,26,28,29).

What are the key properties of 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile?

5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile has a molecular weight of 1888.98 g/mol, XLogP of 15.63, 20 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;5-[2-[4-(3-tert-butyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-hydroxypiperidin-1-yl)benzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;2-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-6-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 159612493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).