2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile

C90H84N24O3 — CID 160988543

About 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile

2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile (PubChem CID 160988543) has the molecular formula C90H84N24O3 and a molecular weight of 1549.83 g/mol. Its IUPAC name is 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile
• PubChem CID: 160988543
• Molecular Formula: C90H84N24O3
• Molecular Weight: 1549.83 g/mol
• Exact Mass: 1548.72
• IUPAC Name: 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)(Cc6ccccc6)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(c6ccccc6)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC6(CC5)OCCO6)c(C#N)c4)n3)cc2)n1
• InChI: InChI=1S/C32H30N8O.C31H28N8.C27H26N8O2/c1-23-35-22-40(38-23)28-10-8-27(9-11-28)36-31-34-16-13-29(37-31)25-7-12-30(26(19-25)21-33)39-17-14-32(41,15-18-39)20-24-5-3-2-4-6-24;1-22-34-21-39(37-22)28-10-8-27(9-11-28)35-31-33-16-13-29(36-31)25-7-12-30(26(19-25)20-32)38-17-14-24(15-18-38)23-5-3-2-4-6-23;1-19-30-18-35(33-19)23-5-3-22(4-6-23)31-26-29-11-8-24(32-26)20-2-7-25(21(16-20)17-28)34-12-9-27(10-13-34)36-14-15-37-27/h2-13,16,19,22,41H,14-15,17-18,20H2,1H3,(H,34,36,37);2-13,16,19,21,24H,14-15,17-18H2,1H3,(H,33,35,36);2-8,11,16,18H,9-10,12-15H2,1H3,(H,29,31,32)
• InChIKey: TUHQCTKTPNXWSK-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 325.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.83
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile?

The IUPAC name of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile (CID 160988543) is 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile.

What is the SMILES notation for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile?

The canonical SMILES for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(O)(Cc6ccccc6)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC(c6ccccc6)CC5)c(C#N)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(N5CCC6(CC5)OCCO6)c(C#N)c4)n3)cc2)n1.

What is the InChIKey of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile?

The InChIKey is TUHQCTKTPNXWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O.C31H28N8.C27H26N8O2/c1-23-35-22-40(38-23)28-10-8-27(9-11-28)36-31-34-16-13-29(37-31)25-7-12-30(26(19-25)21-33)39-17-14-32(41,15-18-39)20-24-5-3-2-4-6-24;1-22-34-21-39(37-22)28-10-8-27(9-11-28)35-31-33-16-13-29(36-31)25-7-12-30(26(19-25)20-32)38-17-14-24(15-18-38)23-5-3-2-4-6-23;1-19-30-18-35(33-19)23-5-3-22(4-6-23)31-26-29-11-8-24(32-26)20-2-7-25(21(16-20)17-28)34-12-9-27(10-13-34)36-14-15-37-27/h2-13,16,19,22,41H,14-15,17-18,20H2,1H3,(H,34,36,37);2-13,16,19,21,24H,14-15,17-18H2,1H3,(H,33,35,36);2-8,11,16,18H,9-10,12-15H2,1H3,(H,29,31,32).

What are the key properties of 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile?

2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile has a molecular weight of 1549.83 g/mol, XLogP of 15.25, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(4-phenylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 160988543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).