1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C90H97F5N36O4S — CID 159752090

About 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159752090) has the molecular formula C90H97F5N36O4S and a molecular weight of 1874.07 g/mol. Its IUPAC name is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159752090
• Molecular Formula: C90H97F5N36O4S
• Molecular Weight: 1874.07 g/mol
• Exact Mass: 1872.81
• IUPAC Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(NC2CCCCC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(Nc2cccc(F)c2)ncn1
• InChI: InChI=1S/C23H24FN9OS.C23H24FN9O.C22H21F2N9O.C22H28FN9O/c1-35-23-28-19(26-15-5-3-2-4-6-15)14-20(29-23)33-21(25)30-22(31-33)27-18-8-7-16(13-17(18)24)32-9-11-34-12-10-32;1-15-26-20(28-16-5-3-2-4-6-16)14-21(27-15)33-22(25)30-23(31-33)29-19-8-7-17(13-18(19)24)32-9-11-34-12-10-32;23-14-2-1-3-15(10-14)28-19-12-20(27-13-26-19)33-21(25)30-22(31-33)29-18-5-4-16(11-17(18)24)32-6-8-34-9-7-32;23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15/h2-8,13-14H,9-12H2,1H3,(H,26,28,29)(H3,25,27,30,31);2-8,13-14H,9-12H2,1H3,(H,26,27,28)(H3,25,29,30,31);1-5,10-13H,6-9H2,(H,26,27,28)(H3,25,29,30,31);6-7,12-15H,1-5,8-11H2,(H,25,26,27)(H3,24,28,29,30)
• InChIKey: NDTUZCFYDPOJNW-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 476.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.07
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 159752090) is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(NC2CCCCC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(Nc2cccc(F)c2)ncn1.

What is the InChIKey of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is NDTUZCFYDPOJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN9OS.C23H24FN9O.C22H21F2N9O.C22H28FN9O/c1-35-23-28-19(26-15-5-3-2-4-6-15)14-20(29-23)33-21(25)30-22(31-33)27-18-8-7-16(13-17(18)24)32-9-11-34-12-10-32;1-15-26-20(28-16-5-3-2-4-6-16)14-21(27-15)33-22(25)30-23(31-33)29-19-8-7-17(13-18(19)24)32-9-11-34-12-10-32;23-14-2-1-3-15(10-14)28-19-12-20(27-13-26-19)33-21(25)30-22(31-33)29-18-5-4-16(11-17(18)24)32-6-8-34-9-7-32;23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15/h2-8,13-14H,9-12H2,1H3,(H,26,28,29)(H3,25,27,30,31);2-8,13-14H,9-12H2,1H3,(H,26,27,28)(H3,25,29,30,31);1-5,10-13H,6-9H2,(H,26,27,28)(H3,25,29,30,31);6-7,12-15H,1-5,8-11H2,(H,25,26,27)(H3,24,28,29,30).

What are the key properties of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1874.07 g/mol, XLogP of 13.58, 25 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159752090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).