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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C126H126F9N41O3 — CID 158247001

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 158247001) has the molecular formula C126H126F9N41O3 and a molecular weight of 2433.66 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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 158247001
• Molecular Formula: C126H126F9N41O3
• Molecular Weight: 2433.66 g/mol
• Exact Mass: 2432.08
• 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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1.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
• InChI: InChI=1S/C26H29FN8.C25H24F4N8.C25H25F3N8O.C25H23FN8O.C25H25N9O/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;1-2-35-9-11-36(12-10-35)21-14-17(13-18(26)15-21)22-7-8-30-24(33-22)32-19-3-5-20(6-4-19)37-16-31-23(34-37)25(27,28)29;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/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);3-8,13-16H,2,9-12H2,1H3,(H,30,32,33);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)
• InChIKey: GGFXMGHBWFJKQA-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 447.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.66
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 158247001) 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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1.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.

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is GGFXMGHBWFJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8.C25H24F4N8.C25H25F3N8O.C25H23FN8O.C25H25N9O/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;1-2-35-9-11-36(12-10-35)21-14-17(13-18(26)15-21)22-7-8-30-24(33-22)32-19-3-5-20(6-4-19)37-16-31-23(34-37)25(27,28)29;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/h5-10,15-17H,4,11-14H2,1-3H3,(H,28,30,31);3-8,13-16H,2,9-12H2,1H3,(H,30,32,33);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).

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 2433.66 g/mol, XLogP of 20.70, 29 rotatable bonds, 5 hydrogen bond donors, and 44 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;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 158247001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).