4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C136H126F9N45O3 — CID 160714265

About 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 160714265) has the molecular formula C136H126F9N45O3 and a molecular weight of 2609.80 g/mol. Its IUPAC name is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 160714265
• Molecular Formula: C136H126F9N45O3
• Molecular Weight: 2609.80 g/mol
• Exact Mass: 2608.09
• IUPAC Name: 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
• SMILES: CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1.CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1.COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1
• InChI: InChI=1S/C30H30FN9O.C29H26N10O.C28H26FN9O.C25H24F4N8.C24H20F3N9/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21;1-40-27-7-2-21(18-33-27)28-34-19-39(37-28)24-5-3-23(4-6-24)35-29-32-9-8-26(36-29)22-14-20(17-30)15-25(16-22)38-12-10-31-11-13-38;1-39-26-7-2-19(17-32-26)27-33-18-38(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(29)16-24(15-20)37-12-10-30-11-13-37;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;25-24(26,27)22-31-15-36(34-22)19-3-1-18(2-4-19)32-23-30-6-5-21(33-23)17-11-16(14-28)12-20(13-17)35-9-7-29-8-10-35/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36);2-9,14-16,18-19,31H,10-13H2,1H3,(H,32,35,36);2-9,14-18,30H,10-13H2,1H3,(H,31,34,35);3-8,13-16H,2,9-12H2,1H3,(H,30,32,33);1-6,11-13,15,29H,7-10H2,(H,30,32,33)
• InChIKey: RSGMOCREXRYMKF-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 515.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2609.80
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 160714265) is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-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-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1.CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1.COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1.

What is the InChIKey of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is RSGMOCREXRYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O.C29H26N10O.C28H26FN9O.C25H24F4N8.C24H20F3N9/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21;1-40-27-7-2-21(18-33-27)28-34-19-39(37-28)24-5-3-23(4-6-24)35-29-32-9-8-26(36-29)22-14-20(17-30)15-25(16-22)38-12-10-31-11-13-38;1-39-26-7-2-19(17-32-26)27-33-18-38(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(29)16-24(15-20)37-12-10-30-11-13-37;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;25-24(26,27)22-31-15-36(34-22)19-3-1-18(2-4-19)32-23-30-6-5-21(33-23)17-11-16(14-28)12-20(13-17)35-9-7-29-8-10-35/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36);2-9,14-16,18-19,31H,10-13H2,1H3,(H,32,35,36);2-9,14-18,30H,10-13H2,1H3,(H,31,34,35);3-8,13-16H,2,9-12H2,1H3,(H,30,32,33);1-6,11-13,15,29H,7-10H2,(H,30,32,33).

What are the key properties of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?

4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2609.80 g/mol, XLogP of 21.26, 33 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-piperazin-1-ylbenzonitrile;3-piperazin-1-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 160714265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).