N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C112H104ClF5N34O6 — CID 161476814

About N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (PubChem CID 161476814) has the molecular formula C112H104ClF5N34O6 and a molecular weight of 2152.74 g/mol. Its IUPAC name is N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
• PubChem CID: 161476814
• Molecular Formula: C112H104ClF5N34O6
• Molecular Weight: 2152.74 g/mol
• Exact Mass: 2150.85
• IUPAC Name: N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
• SMILES: Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(C(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(Cl)cn5)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)cc(N2CCOCC2)c1.[C-]#[N+]c1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)ccc1N1CCC(O)CC1
• InChI: InChI=1S/C29H31N9O2.C28H22F4N8O.C28H29N9O2.C27H22ClFN8O/c1-30-26-18-20(2-7-27(26)36-14-9-23(39)10-15-36)25-8-13-31-28(34-25)33-21-3-5-22(6-4-21)38-19-32-29(35-38)37-16-11-24(40)12-17-37;29-20-13-18(14-23(16-20)39-9-11-41-12-10-39)24-6-8-34-27(37-24)36-21-1-3-22(4-2-21)40-17-35-26(38-40)25-15-19(5-7-33-25)28(30,31)32;29-18-20-15-21(17-24(16-20)35-11-13-39-14-12-35)26-5-8-30-27(33-26)32-22-1-3-23(4-2-22)37-19-31-28(34-37)36-9-6-25(38)7-10-36;28-19-1-6-25(31-16-19)26-32-17-37(35-26)22-4-2-21(3-5-22)33-27-30-8-7-24(34-27)18-13-20(29)15-23(14-18)36-9-11-38-12-10-36/h2-8,13,18-19,23-24,39-40H,9-12,14-17H2,(H,31,33,34);1-8,13-17H,9-12H2,(H,34,36,37);1-5,8,15-17,19,25,38H,6-7,9-14H2,(H,30,32,33);1-8,13-17H,9-12H2,(H,30,33,34)
• InChIKey: WDVAJFSFHPIIQL-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 435.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.74
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The IUPAC name of N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (CID 161476814) is N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

What is the SMILES notation for N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The canonical SMILES for N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(C(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(Cl)cn5)n4)cc3)n2)cc(N2CCOCC2)c1.N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)cc(N2CCOCC2)c1.[C-]#[N+]c1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)n2)ccc1N1CCC(O)CC1.

What is the InChIKey of N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

The InChIKey is WDVAJFSFHPIIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2.C28H22F4N8O.C28H29N9O2.C27H22ClFN8O/c1-30-26-18-20(2-7-27(26)36-14-9-23(39)10-15-36)25-8-13-31-28(34-25)33-21-3-5-22(6-4-21)38-19-32-29(35-38)37-16-11-24(40)12-17-37;29-20-13-18(14-23(16-20)39-9-11-41-12-10-39)24-6-8-34-27(37-24)36-21-1-3-22(4-2-21)40-17-35-26(38-40)25-15-19(5-7-33-25)28(30,31)32;29-18-20-15-21(17-24(16-20)35-11-13-39-14-12-35)26-5-8-30-27(33-26)32-22-1-3-23(4-2-22)37-19-31-28(34-37)36-9-6-25(38)7-10-36;28-19-1-6-25(31-16-19)26-32-17-37(35-26)22-4-2-21(3-5-22)33-27-30-8-7-24(34-27)18-13-20(29)15-23(14-18)36-9-11-38-12-10-36/h2-8,13,18-19,23-24,39-40H,9-12,14-17H2,(H,31,33,34);1-8,13-17H,9-12H2,(H,34,36,37);1-5,8,15-17,19,25,38H,6-7,9-14H2,(H,30,32,33);1-8,13-17H,9-12H2,(H,30,33,34).

What are the key properties of N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?

N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile has a molecular weight of 2152.74 g/mol, XLogP of 17.76, 24 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-chloro-2-pyridinyl)-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-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;1-[4-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-2-isocyanophenyl]piperidin-4-ol;3-[2-[4-[3-(4-hydroxypiperidin-1-yl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 161476814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).