3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C123H111BrF6N38O5 — CID 158026207

About 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 158026207) has the molecular formula C123H111BrF6N38O5 and a molecular weight of 2395.39 g/mol. Its IUPAC name is 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 158026207
• Molecular Formula: C123H111BrF6N38O5
• Molecular Weight: 2395.39 g/mol
• Exact Mass: 2392.87
• IUPAC Name: 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• SMILES: CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C28H23N9O.C26H28FN7O.C23H19BrN8O.C23H19F4N7O.C23H22FN7O/c29-17-20-14-22(16-25(15-20)36-10-12-38-13-11-36)26-7-9-31-28(34-26)33-23-3-5-24(6-4-23)37-19-32-27(35-37)21-2-1-8-30-18-21;1-26(2,3)24-29-17-34(32-24)21-6-4-20(5-7-21)30-25-28-9-8-23(31-25)18-14-19(27)16-22(15-18)33-10-12-35-13-11-33;24-22-27-15-32(30-22)19-3-1-18(2-4-19)28-23-26-6-5-21(29-23)17-11-16(14-25)12-20(13-17)31-7-9-33-10-8-31;24-16-11-15(12-19(13-16)33-7-9-35-10-8-33)20-5-6-28-22(31-20)30-17-1-3-18(4-2-17)34-14-29-21(32-34)23(25,26)27;1-16-26-15-31(29-16)20-4-2-19(3-5-20)27-23-25-7-6-22(28-23)17-12-18(24)14-21(13-17)30-8-10-32-11-9-30/h1-9,14-16,18-19H,10-13H2,(H,31,33,34);4-9,14-17H,10-13H2,1-3H3,(H,28,30,31);1-6,11-13,15H,7-10H2,(H,26,28,29);1-6,11-14H,7-10H2,(H,28,30,31);2-7,12-15H,8-11H2,1H3,(H,25,27,28)
• InChIKey: FGQDMCOOAMVOLK-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 465.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.39
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 158026207) is 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)cc(N2CCOCC2)c1.

What is the InChIKey of 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is FGQDMCOOAMVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O.C26H28FN7O.C23H19BrN8O.C23H19F4N7O.C23H22FN7O/c29-17-20-14-22(16-25(15-20)36-10-12-38-13-11-36)26-7-9-31-28(34-26)33-23-3-5-24(6-4-23)37-19-32-27(35-37)21-2-1-8-30-18-21;1-26(2,3)24-29-17-34(32-24)21-6-4-20(5-7-21)30-25-28-9-8-23(31-25)18-14-19(27)16-22(15-18)33-10-12-35-13-11-33;24-22-27-15-32(30-22)19-3-1-18(2-4-19)28-23-26-6-5-21(29-23)17-11-16(14-25)12-20(13-17)31-7-9-33-10-8-31;24-16-11-15(12-19(13-16)33-7-9-35-10-8-33)20-5-6-28-22(31-20)30-17-1-3-18(4-2-17)34-14-29-21(32-34)23(25,26)27;1-16-26-15-31(29-16)20-4-2-19(3-5-20)27-23-25-7-6-22(28-23)17-12-18(24)14-21(13-17)30-8-10-32-11-9-30/h1-9,14-16,18-19H,10-13H2,(H,31,33,34);4-9,14-17H,10-13H2,1-3H3,(H,28,30,31);1-6,11-13,15H,7-10H2,(H,26,28,29);1-6,11-14H,7-10H2,(H,28,30,31);2-7,12-15H,8-11H2,1H3,(H,25,27,28).

What are the key properties of 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2395.39 g/mol, XLogP of 21.13, 26 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(3-bromo-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;3-morpholin-4-yl-5-[2-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 158026207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).