N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-[5-fluoro-2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C105H101F10N33O2 — CID 161469695

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

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 161469695) has the molecular formula C105H101F10N33O2 and a molecular weight of 2047.17 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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: 161469695
• Molecular Formula: C105H101F10N33O2
• Molecular Weight: 2047.17 g/mol
• Exact Mass: 2045.87
• IUPAC Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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: COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(C)C)CC6)c5)n4)cc3)n2)cn1.Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCN(C(C)C)CC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1.N#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1
• InChI: InChI=1S/C31H32FN9O.C27H31FN8.C24H18F4N8O.C23H20F4N8/c1-21(2)39-12-14-40(15-13-39)27-17-23(16-24(32)18-27)28-10-11-33-31(37-28)36-25-5-7-26(8-6-25)41-20-35-30(38-41)22-4-9-29(42-3)34-19-22;1-18(2)34-11-13-35(14-12-34)25-16-21(15-22(28)17-25)26-9-10-29-27(32-26)31-23-5-7-24(8-6-23)36-20(4)30-19(3)33-36;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;24-16-11-15(12-19(13-16)34-9-7-28-8-10-34)20-5-6-29-22(32-20)31-17-1-3-18(4-2-17)35-14-30-21(33-35)23(25,26)27/h4-11,16-21H,12-15H2,1-3H3,(H,33,36,37);5-10,15-18H,11-14H2,1-4H3,(H,29,31,32);1-4,9-11,13-14H,5-8H2,(H,30,32,33);1-6,11-14,28H,7-10H2,(H,29,31,32)
• InChIKey: WCXINEVHJWXSPO-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 360.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.17
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 161469695) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(C)C)CC6)c5)n4)cc3)n2)cn1.Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCN(C(C)C)CC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCNCC2)c1.N#Cc1cc(-c2nc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)ncc2F)cc(N2CCOCC2)c1.

What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 WCXINEVHJWXSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O.C27H31FN8.C24H18F4N8O.C23H20F4N8/c1-21(2)39-12-14-40(15-13-39)27-17-23(16-24(32)18-27)28-10-11-33-31(37-28)36-25-5-7-26(8-6-25)41-20-35-30(38-41)22-4-9-29(42-3)34-19-22;1-18(2)34-11-13-35(14-12-34)25-16-21(15-22(28)17-25)26-9-10-29-27(32-26)31-23-5-7-24(8-6-23)36-20(4)30-19(3)33-36;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;24-16-11-15(12-19(13-16)34-9-7-28-8-10-34)20-5-6-29-22(32-20)31-17-1-3-18(4-2-17)35-14-30-21(33-35)23(25,26)27/h4-11,16-21H,12-15H2,1-3H3,(H,33,36,37);5-10,15-18H,11-14H2,1-4H3,(H,29,31,32);1-4,9-11,13-14H,5-8H2,(H,30,32,33);1-6,11-14,28H,7-10H2,(H,29,31,32).

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

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 2047.17 g/mol, XLogP of 18.33, 24 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]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 161469695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).