N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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

C124H116BrF8N37O6 — CID 159424567

IUPACN-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O.C26H27FN8O2.C26H28FN7O.C23H19F4N7O.C22H19BrFN7O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19;27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34;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;24-16-11-15(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;23-21-26-14-31(29-21)18-3-1-17(2-4-18)27-22-25-6-5-20(28-22)15-11-16(24)13-19(12-15)30-7-9-32-10-8-30/h1-10,15-18H,11-14H2,(H,30,32,33);1-6,15-18H,7-14H2,(H,28,30,31);4-9,14-17H,10-13H2,1-3H3,(H,28,30,31);1-6,11-14H,7-10H2,(H,28,30,31);1-6,11-14H,7-10H2,(H,25,27,28)
InChIKeyLQEMWPLNNGWFRX-UHFFFAOYSA-N
MW2452.43 g/mol
LogP21.20
Rot. Bonds27

About N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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

N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 (PubChem CID 159424567) has the molecular formula C124H116BrF8N37O6 and a molecular weight of 2452.43 g/mol. Its IUPAC name is N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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.

Molecular Properties

Compound NameN-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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
PubChem CID159424567
Molecular FormulaC124H116BrF8N37O6
Molecular Weight2452.43 g/mol
Exact Mass2449.90
IUPAC NameN-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O.C26H27FN8O2.C26H28FN7O.C23H19F4N7O.C22H19BrFN7O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19;27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34;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;24-16-11-15(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;23-21-26-14-31(29-21)18-3-1-17(2-4-18)27-22-25-6-5-20(28-22)15-11-16(24)13-19(12-15)30-7-9-32-10-8-30/h1-10,15-18H,11-14H2,(H,30,32,33);1-6,15-18H,7-14H2,(H,28,30,31);4-9,14-17H,10-13H2,1-3H3,(H,28,30,31);1-6,11-14H,7-10H2,(H,28,30,31);1-6,11-14H,7-10H2,(H,25,27,28)
InChIKeyLQEMWPLNNGWFRX-UHFFFAOYSA-N
XLogP21.20
TPSA430.31 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds27
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.43
LogP ≤ 521.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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?
The IUPAC name of N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 (CID 159424567) is N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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.
What is the SMILES notation for N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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?
The canonical SMILES for N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(Br)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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?
The InChIKey is LQEMWPLNNGWFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O.C26H27FN8O2.C26H28FN7O.C23H19F4N7O.C22H19BrFN7O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19;27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34;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;24-16-11-15(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;23-21-26-14-31(29-21)18-3-1-17(2-4-18)27-22-25-6-5-20(28-22)15-11-16(24)13-19(12-15)30-7-9-32-10-8-30/h1-10,15-18H,11-14H2,(H,30,32,33);1-6,15-18H,7-14H2,(H,28,30,31);4-9,14-17H,10-13H2,1-3H3,(H,28,30,31);1-6,11-14H,7-10H2,(H,28,30,31);1-6,11-14H,7-10H2,(H,25,27,28).
What are the key properties of N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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?
N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 has a molecular weight of 2452.43 g/mol, XLogP of 21.20, 27 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;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-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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 is sourced from PubChem (CID 159424567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).