4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C130H122F3N41O5 — CID 160800335

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 160800335) has the molecular formula C130H122F3N41O5 and a molecular weight of 2395.68 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 160800335
• Molecular Formula: C130H122F3N41O5
• Molecular Weight: 2395.68 g/mol
• Exact Mass: 2394.05
• IUPAC Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
• SMILES: CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCCC(O)C6)c5)n4)cc3)n2)CC1.Cc1ccncc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCC(O)C5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C29H32N10O.C28H25FN8O.C27H23FN8O.C24H22N8O.C22H20FN7O/c1-36-11-13-37(14-12-36)29-32-20-39(35-29)24-6-4-23(5-7-24)33-28-31-9-8-27(34-28)22-15-21(18-30)16-25(17-22)38-10-2-3-26(40)19-38;1-19-6-8-30-17-25(19)27-32-18-37(35-27)23-4-2-22(3-5-23)33-28-31-9-7-26(34-28)20-14-21(29)16-24(15-20)36-10-12-38-13-11-36;28-20-15-19(16-23(17-20)35-11-13-37-14-12-35)24-8-10-30-27(33-24)32-21-4-6-22(7-5-21)36-18-31-26(34-36)25-3-1-2-9-29-25;1-16-27-15-32(30-16)20-4-2-19(3-5-20)28-24-26-8-6-23(29-24)18-10-17(13-25)11-21(12-18)31-9-7-22(33)14-31;23-17-11-16(12-20(13-17)29-7-9-31-10-8-29)21-5-6-25-22(28-21)27-18-1-3-19(4-2-18)30-15-24-14-26-30/h4-9,15-17,20,26,40H,2-3,10-14,19H2,1H3,(H,31,33,34);2-9,14-18H,10-13H2,1H3,(H,31,33,34);1-10,15-18H,11-14H2,(H,30,32,33);2-6,8,10-12,15,22,33H,7,9,14H2,1H3,(H,26,28,29);1-6,11-15H,7-10H2,(H,25,27,28)
• InChIKey: SCZKCPTTWGNZHG-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 506.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.68
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 160800335) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(C#N)cc(N6CCCC(O)C6)c5)n4)cc3)n2)CC1.Cc1ccncc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCC(O)C5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc(N2CCOCC2)c1.

What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

The InChIKey is SCZKCPTTWGNZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O.C28H25FN8O.C27H23FN8O.C24H22N8O.C22H20FN7O/c1-36-11-13-37(14-12-36)29-32-20-39(35-29)24-6-4-23(5-7-24)33-28-31-9-8-27(34-28)22-15-21(18-30)16-25(17-22)38-10-2-3-26(40)19-38;1-19-6-8-30-17-25(19)27-32-18-37(35-27)23-4-2-22(3-5-23)33-28-31-9-7-26(34-28)20-14-21(29)16-24(15-20)36-10-12-38-13-11-36;28-20-15-19(16-23(17-20)35-11-13-37-14-12-35)24-8-10-30-27(33-24)32-21-4-6-22(7-5-21)36-18-31-26(34-36)25-3-1-2-9-29-25;1-16-27-15-32(30-16)20-4-2-19(3-5-20)28-24-26-8-6-23(29-24)18-10-17(13-25)11-21(12-18)31-9-7-22(33)14-31;23-17-11-16(12-20(13-17)29-7-9-31-10-8-29)21-5-6-25-22(28-21)27-18-1-3-19(4-2-18)30-15-24-14-26-30/h4-9,15-17,20,26,40H,2-3,10-14,19H2,1H3,(H,31,33,34);2-9,14-18H,10-13H2,1H3,(H,31,33,34);1-10,15-18H,11-14H2,(H,30,32,33);2-6,8,10-12,15,22,33H,7,9,14H2,1H3,(H,26,28,29);1-6,11-15H,7-10H2,(H,25,27,28).

What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 2395.68 g/mol, XLogP of 19.03, 28 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;3-(3-hydroxypiperidin-1-yl)-5-[2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile;3-(3-hydroxypyrrolidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 160800335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).