4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C95H88F3N33O4 — CID 158297014

About 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 158297014) has the molecular formula C95H88F3N33O4 and a molecular weight of 1812.97 g/mol. Its IUPAC name is 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 158297014
• Molecular Formula: C95H88F3N33O4
• Molecular Weight: 1812.97 g/mol
• Exact Mass: 1811.76
• IUPAC Name: 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: Cc1nnnn1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)ccc1N1CCC(O)CC1.N#Cc1cc(-c2ccnc(Nc3ccc(C4=NCN=N4)cc3)n2)ccc1N1CCC(O)CC1.Nc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C25H21F3N8O.C24H23N9O.C24H22N8O.C22H22N8O/c26-25(27,28)23-31-15-36(34-23)19-4-2-18(3-5-19)32-24-30-10-7-21(33-24)16-1-6-22(17(13-16)14-29)35-11-8-20(37)9-12-35;1-16-29-30-31-33(16)20-5-3-19(4-6-20)27-24-26-11-8-22(28-24)17-2-7-23(18(14-17)15-25)32-12-9-21(34)10-13-32;25-14-18-13-17(3-6-22(18)32-11-8-20(33)9-12-32)21-7-10-26-24(30-21)29-19-4-1-16(2-5-19)23-27-15-28-31-23;23-17-13-16(14-20(15-17)29-9-11-31-12-10-29)21-5-6-24-22(27-21)26-18-1-3-19(4-2-18)30-8-7-25-28-30/h1-7,10,13,15,20,37H,8-9,11-12H2,(H,30,32,33);2-8,11,14,21,34H,9-10,12-13H2,1H3,(H,26,27,28);1-7,10,13,20,33H,8-9,11-12,15H2,(H,26,29,30);1-8,13-15H,9-12,23H2,(H,24,26,27)
• InChIKey: GMAOWTNSLBZQDL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 473.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.97
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 158297014) is 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is Cc1nnnn1-c1ccc(Nc2nccc(-c3ccc(N4CCC(O)CC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)ccc1N1CCC(O)CC1.N#Cc1cc(-c2ccnc(Nc3ccc(C4=NCN=N4)cc3)n2)ccc1N1CCC(O)CC1.Nc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1.

What is the InChIKey of 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is GMAOWTNSLBZQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O.C24H23N9O.C24H22N8O.C22H22N8O/c26-25(27,28)23-31-15-36(34-23)19-4-2-18(3-5-19)32-24-30-10-7-21(33-24)16-1-6-22(17(13-16)14-29)35-11-8-20(37)9-12-35;1-16-29-30-31-33(16)20-5-3-19(4-6-20)27-24-26-11-8-22(28-24)17-2-7-23(18(14-17)15-25)32-12-9-21(34)10-13-32;25-14-18-13-17(3-6-22(18)32-11-8-20(33)9-12-32)21-7-10-26-24(30-21)29-19-4-1-16(2-5-19)23-27-15-28-31-23;23-17-13-16(14-20(15-17)29-9-11-31-12-10-29)21-5-6-24-22(27-21)26-18-1-3-19(4-2-18)30-8-7-25-28-30/h1-7,10,13,15,20,37H,8-9,11-12H2,(H,30,32,33);2-8,11,14,21,34H,9-10,12-13H2,1H3,(H,26,27,28);1-7,10,13,20,33H,8-9,11-12,15H2,(H,26,29,30);1-8,13-15H,9-12,23H2,(H,24,26,27).

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

4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 1812.97 g/mol, XLogP of 14.10, 20 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(5-methyltetrazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3H-1,2,4-triazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-hydroxypiperidin-1-yl)-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 158297014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).