4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
C129H119F4N39O4 — CID 159634903
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESC=CCN1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(-n5cnc(C)n5)cc4)n3)c2)CC1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1.c1ccc2c(Nc3cc(-c4ccnc(Nc5ccc(-n6ccnn6)cc5)n4)cc(N4CCOCC4)c3)cccc2c1
InChIInChI=1S/C32H28N8O.C27H27N9.C24H22F3N7O.C24H22N8O.C22H20FN7O/c1-2-6-29-23(4-1)5-3-7-31(29)35-26-20-24(21-28(22-26)39-16-18-41-19-17-39)30-12-13-33-32(37-30)36-25-8-10-27(11-9-25)40-15-14-34-38-40;1-3-10-34-11-13-35(14-12-34)25-16-21(18-28)15-22(17-25)26-8-9-29-27(32-26)31-23-4-6-24(7-5-23)36-19-30-20(2)33-36;1-16-29-15-34(32-16)20-4-2-19(3-5-20)30-23-28-7-6-22(31-23)17-12-18(24(25,26)27)14-21(13-17)33-8-10-35-11-9-33;1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31;23-17-13-16(14-20(15-17)29-9-11-31-12-10-29)21-5-6-24-22(27-21)26-18-1-3-19(4-2-18)30-8-7-25-28-30/h1-15,20-22,35H,16-19H2,(H,33,36,37);3-9,15-17,19H,1,10-14H2,2H3,(H,29,31,32);2-7,12-15H,8-11H2,1H3,(H,28,30,31);2-7,12-14,16H,8-11H2,1H3,(H,26,28,29);1-8,13-15H,9-12H2,(H,24,26,27)
InChIKeyMPPOLVCTHOGNTH-UHFFFAOYSA-N
MW2355.63 g/mol
LogP21.72
Rot. Bonds29
About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 159634903) has the molecular formula C129H119F4N39O4 and a molecular weight of 2355.63 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 159634903 |
| Molecular Formula | C129H119F4N39O4 |
| Molecular Weight | 2355.63 g/mol |
| Exact Mass | 2354.02 |
| IUPAC Name | 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine |
| SMILES | C=CCN1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(-n5cnc(C)n5)cc4)n3)c2)CC1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1.c1ccc2c(Nc3cc(-c4ccnc(Nc5ccc(-n6ccnn6)cc5)n4)cc(N4CCOCC4)c3)cccc2c1 |
| InChI | InChI=1S/C32H28N8O.C27H27N9.C24H22F3N7O.C24H22N8O.C22H20FN7O/c1-2-6-29-23(4-1)5-3-7-31(29)35-26-20-24(21-28(22-26)39-16-18-41-19-17-39)30-12-13-33-32(37-30)36-25-8-10-27(11-9-25)40-15-14-34-38-40;1-3-10-34-11-13-35(14-12-34)25-16-21(18-28)15-22(17-25)26-8-9-29-27(32-26)31-23-4-6-24(7-5-23)36-19-30-20(2)33-36;1-16-29-15-34(32-16)20-4-2-19(3-5-20)30-23-28-7-6-22(31-23)17-12-18(24(25,26)27)14-21(13-17)33-8-10-35-11-9-33;1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31;23-17-13-16(14-20(15-17)29-9-11-31-12-10-29)21-5-6-24-22(27-21)26-18-1-3-19(4-2-18)30-8-7-25-28-30/h1-15,20-22,35H,16-19H2,(H,33,36,37);3-9,15-17,19H,1,10-14H2,2H3,(H,29,31,32);2-7,12-15H,8-11H2,1H3,(H,28,30,31);2-7,12-14,16H,8-11H2,1H3,(H,26,28,29);1-8,13-15H,9-12H2,(H,24,26,27) |
| InChIKey | MPPOLVCTHOGNTH-UHFFFAOYSA-N |
| XLogP | 21.72 |
| TPSA | 458.57 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 176 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2355.63 |
| LogP ≤ 5 | 21.72 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 43 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (CID 159634903) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is C=CCN1CCN(c2cc(C#N)cc(-c3ccnc(Nc4ccc(-n5cnc(C)n5)cc4)n3)c2)CC1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.Cc1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cc2)n1.Fc1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1.c1ccc2c(Nc3cc(-c4ccnc(Nc5ccc(-n6ccnn6)cc5)n4)cc(N4CCOCC4)c3)cccc2c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is MPPOLVCTHOGNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O.C27H27N9.C24H22F3N7O.C24H22N8O.C22H20FN7O/c1-2-6-29-23(4-1)5-3-7-31(29)35-26-20-24(21-28(22-26)39-16-18-41-19-17-39)30-12-13-33-32(37-30)36-25-8-10-27(11-9-25)40-15-14-34-38-40;1-3-10-34-11-13-35(14-12-34)25-16-21(18-28)15-22(17-25)26-8-9-29-27(32-26)31-23-4-6-24(7-5-23)36-19-30-20(2)33-36;1-16-29-15-34(32-16)20-4-2-19(3-5-20)30-23-28-7-6-22(31-23)17-12-18(24(25,26)27)14-21(13-17)33-8-10-35-11-9-33;1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31;23-17-13-16(14-20(15-17)29-9-11-31-12-10-29)21-5-6-24-22(27-21)26-18-1-3-19(4-2-18)30-8-7-25-28-30/h1-15,20-22,35H,16-19H2,(H,33,36,37);3-9,15-17,19H,1,10-14H2,2H3,(H,29,31,32);2-7,12-15H,8-11H2,1H3,(H,28,30,31);2-7,12-14,16H,8-11H2,1H3,(H,26,28,29);1-8,13-15H,9-12H2,(H,24,26,27).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 2355.63 g/mol, XLogP of 21.72, 29 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(4-prop-2-enylpiperazin-1-yl)benzonitrile;N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[3-morpholin-4-yl-5-(naphthalen-1-ylamino)phenyl]-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159634903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159634903 — identifiers, structure, computed properties (public domain)
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