4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C81H102FN35O4 — CID 159135423

About 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 159135423) has the molecular formula C81H102FN35O4 and a molecular weight of 1648.95 g/mol. Its IUPAC name is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 159135423
• Molecular Formula: C81H102FN35O4
• Molecular Weight: 1648.95 g/mol
• Exact Mass: 1647.88
• IUPAC Name: 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCN(CC)CCN(C)c1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.N#Cc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1N1CCOCC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1ccccn1
• InChI: InChI=1S/C23H32N10O.C23H34N10O.C18H18N8O.C17H18FN7O/c1-17(2)30-7-9-32(10-8-30)20-15-21(26-16-25-20)33-22(24)28-23(29-33)27-18-3-5-19(6-4-18)31-11-13-34-14-12-31;1-4-31(5-2)11-10-30(3)20-16-21(26-17-25-20)33-22(24)28-23(29-33)27-18-6-8-19(9-7-18)32-12-14-34-15-13-32;19-12-13-4-5-14(11-15(13)25-7-9-27-10-8-25)22-18-23-17(20)26(24-18)16-3-1-2-6-21-16;18-13-11-12(24-7-9-26-10-8-24)4-5-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15/h3-6,15-17H,7-14H2,1-2H3,(H3,24,27,28,29);6-9,16-17H,4-5,10-15H2,1-3H3,(H3,24,27,28,29);1-6,11H,7-10H2,(H3,20,22,23,24);1-6,11H,7-10H2,(H3,19,21,22,23)
• InChIKey: KHKUGVXEDLIUJV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 439.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.95
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 159135423) is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is CC(C)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.CCN(CC)CCN(C)c1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.N#Cc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1N1CCOCC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1ccccn1.

What is the InChIKey of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is KHKUGVXEDLIUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N10O.C23H34N10O.C18H18N8O.C17H18FN7O/c1-17(2)30-7-9-32(10-8-30)20-15-21(26-16-25-20)33-22(24)28-23(29-33)27-18-3-5-19(6-4-18)31-11-13-34-14-12-31;1-4-31(5-2)11-10-30(3)20-16-21(26-17-25-20)33-22(24)28-23(29-33)27-18-6-8-19(9-7-18)32-12-14-34-15-13-32;19-12-13-4-5-14(11-15(13)25-7-9-27-10-8-25)22-18-23-17(20)26(24-18)16-3-1-2-6-21-16;18-13-11-12(24-7-9-26-10-8-24)4-5-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15/h3-6,15-17H,7-14H2,1-2H3,(H3,24,27,28,29);6-9,16-17H,4-5,10-15H2,1-3H3,(H3,24,27,28,29);1-6,11H,7-10H2,(H3,20,22,23,24);1-6,11H,7-10H2,(H3,19,21,22,23).

What are the key properties of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1648.95 g/mol, XLogP of 7.41, 24 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2-morpholin-4-ylbenzonitrile;1-[6-[2-(diethylamino)ethyl-methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159135423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).