1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C79H92F5N35O8 — CID 159204117

About 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159204117) has the molecular formula C79H92F5N35O8 and a molecular weight of 1754.83 g/mol. Its IUPAC name is 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159204117
• Molecular Formula: C79H92F5N35O8
• Molecular Weight: 1754.83 g/mol
• Exact Mass: 1753.78
• IUPAC Name: 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1.CN1CCN(c2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)CC1.COc1cc(Nc2nc(N)n(-c3ccc(C(F)(F)F)cn3)n2)cc2c1OCO2.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@@H](O)C3)ncn2)n1
• InChI: InChI=1S/C22H27FN10O2.C21H28N10O.C20H24FN9O2.C16H13F3N6O3/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31;1-28-8-10-30(11-9-28)21-23-7-6-18(25-21)31-19(22)26-20(27-31)24-16-2-4-17(5-3-16)29-12-14-32-15-13-29;21-15-9-13(28-5-7-32-8-6-28)1-2-16(15)25-20-26-19(22)27-30(20)18-10-17(23-12-24-18)29-4-3-14(31)11-29;1-26-10-4-9(5-11-13(10)28-7-27-11)22-15-23-14(20)25(24-15)12-3-2-8(6-21-12)16(17,18)19/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29);2-7H,8-15H2,1H3,(H3,22,24,26,27);1-2,9-10,12,14,31H,3-8,11H2,(H3,22,25,26,27);2-6H,7H2,1H3,(H3,20,22,23,24)/t;;14-;/m..1./s1
• InChIKey: KPQQVJWQHSLPLA-PIXPJRFFSA-N
• XLogP: 5.67
• TPSA: 483.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 159204117) is 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1.CN1CCN(c2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)CC1.COc1cc(Nc2nc(N)n(-c3ccc(C(F)(F)F)cn3)n2)cc2c1OCO2.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@@H](O)C3)ncn2)n1.

What is the InChIKey of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is KPQQVJWQHSLPLA-PIXPJRFFSA-N. The full InChI is InChI=1S/C22H27FN10O2.C21H28N10O.C20H24FN9O2.C16H13F3N6O3/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31;1-28-8-10-30(11-9-28)21-23-7-6-18(25-21)31-19(22)26-20(27-31)24-16-2-4-17(5-3-16)29-12-14-32-15-13-29;21-15-9-13(28-5-7-32-8-6-28)1-2-16(15)25-20-26-19(22)27-30(20)18-10-17(23-12-24-18)29-4-3-14(31)11-29;1-26-10-4-9(5-11-13(10)28-7-27-11)22-15-23-14(20)25(24-15)12-3-2-8(6-21-12)16(17,18)19/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29);2-7H,8-15H2,1H3,(H3,22,24,26,27);1-2,9-10,12,14,31H,3-8,11H2,(H3,22,25,26,27);2-6H,7H2,1H3,(H3,20,22,23,24)/t;;14-;/m..1./s1.

What are the key properties of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1754.83 g/mol, XLogP of 5.67, 19 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159204117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).