3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C125H120F9N41O4 — CID 158896197

About 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (PubChem CID 158896197) has the molecular formula C125H120F9N41O4 and a molecular weight of 2431.60 g/mol. Its IUPAC name is 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
• PubChem CID: 158896197
• Molecular Formula: C125H120F9N41O4
• Molecular Weight: 2431.60 g/mol
• Exact Mass: 2430.03
• IUPAC Name: 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
• SMILES: CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)n3)c2)CC1.CN(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.CN(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cc2)n1.Cc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.N#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1
• InChI: InChI=1S/C26H29FN8.C25H25F3N8O.C25H23FN8O.C25H25N9O.C24H18F4N8O/c1-4-33-11-13-34(14-12-33)24-16-20(15-21(27)17-24)25-9-10-28-26(31-25)30-22-5-7-23(8-6-22)35-19(3)29-18(2)32-35;1-34(2)24-30-16-36(33-24)20-5-3-19(4-6-20)31-23-29-8-7-22(32-23)17-13-18(25(26,27)28)15-21(14-17)35-9-11-37-12-10-35;1-16-29-17(2)34(32-16)21-5-3-20(4-6-21)30-25-28-15-23(26)24(31-25)19-11-18(14-27)12-22(13-19)33-7-9-35-10-8-33;1-32(2)25-28-17-34(31-25)21-5-3-20(4-6-21)29-24-27-8-7-23(30-24)19-13-18(16-26)14-22(15-19)33-9-11-35-12-10-33;25-20-13-30-23(32-17-1-3-18(4-2-17)36-14-31-22(34-36)24(26,27)28)33-21(20)16-9-15(12-29)10-19(11-16)35-5-7-37-8-6-35/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);3-8,13-16H,9-12H2,1-2H3,(H,29,31,32);3-6,11-13,15H,7-10H2,1-2H3,(H,28,30,31);3-8,13-15,17H,9-12H2,1-2H3,(H,27,29,30);1-4,9-11,13-14H,5-8H2,(H,30,32,33)
• InChIKey: JEWAAGZKKXTQFQ-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 476.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 28
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2431.60
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The IUPAC name of 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (CID 158896197) is 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

What is the SMILES notation for 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The canonical SMILES for 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)n3)c2)CC1.CN(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.CN(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cc2)n1.Cc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.N#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1.

What is the InChIKey of 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The InChIKey is JEWAAGZKKXTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8.C25H25F3N8O.C25H23FN8O.C25H25N9O.C24H18F4N8O/c1-4-33-11-13-34(14-12-33)24-16-20(15-21(27)17-24)25-9-10-28-26(31-25)30-22-5-7-23(8-6-22)35-19(3)29-18(2)32-35;1-34(2)24-30-16-36(33-24)20-5-3-19(4-6-20)31-23-29-8-7-22(32-23)17-13-18(25(26,27)28)15-21(14-17)35-9-11-37-12-10-35;1-16-29-17(2)34(32-16)21-5-3-20(4-6-21)30-25-28-15-23(26)24(31-25)19-11-18(14-27)12-22(13-19)33-7-9-35-10-8-33;1-32(2)25-28-17-34(31-25)21-5-3-20(4-6-21)29-24-27-8-7-23(30-24)19-13-18(16-26)14-22(15-19)33-9-11-35-12-10-33;25-20-13-30-23(32-17-1-3-18(4-2-17)36-14-31-22(34-36)24(26,27)28)33-21(20)16-9-15(12-29)10-19(11-16)35-5-7-37-8-6-35/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);3-8,13-16H,9-12H2,1-2H3,(H,29,31,32);3-6,11-13,15H,7-10H2,1-2H3,(H,28,30,31);3-8,13-15,17H,9-12H2,1-2H3,(H,27,29,30);1-4,9-11,13-14H,5-8H2,(H,30,32,33).

What are the key properties of 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile has a molecular weight of 2431.60 g/mol, XLogP of 20.26, 28 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 158896197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).