2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

C75H83F4N29O6 — CID 159887906

About 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 159887906) has the molecular formula C75H83F4N29O6 and a molecular weight of 1562.68 g/mol. Its IUPAC name is 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159887906
• Molecular Formula: C75H83F4N29O6
• Molecular Weight: 1562.68 g/mol
• Exact Mass: 1561.70
• IUPAC Name: 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC(F)F.CC(C)Oc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC(F)F.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1.Nc1nc(Nc2ccccc2CCO)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C21H27N9O.C20H20N8O.2C17H18F2N6O2/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)21-23-9-8-18(25-21)29-10-2-1-3-11-29;21-19-26-20(25-16-9-5-4-6-14(16)10-11-29)27-28(19)18-12-17(22-13-23-18)24-15-7-2-1-3-8-15;2*1-10(2)26-12-7-6-11(9-13(12)27-15(18)19)22-17-23-16(20)25(24-17)14-5-3-4-8-21-14/h4-9H,1-3,10-15H2,(H3,22,24,26,27);1-9,12-13,29H,10-11H2,(H,22,23,24)(H3,21,25,26,27);2*3-10,15H,1-2H3,(H3,20,22,23,24)
• InChIKey: NUJGOYJALNDXRI-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 437.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.68
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (CID 159887906) is 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is CC(C)Oc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC(F)F.CC(C)Oc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC(F)F.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1.Nc1nc(Nc2ccccc2CCO)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is NUJGOYJALNDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O.C20H20N8O.2C17H18F2N6O2/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)21-23-9-8-18(25-21)29-10-2-1-3-11-29;21-19-26-20(25-16-9-5-4-6-14(16)10-11-29)27-28(19)18-12-17(22-13-23-18)24-15-7-2-1-3-8-15;2*1-10(2)26-12-7-6-11(9-13(12)27-15(18)19)22-17-23-16(20)25(24-17)14-5-3-4-8-21-14/h4-9H,1-3,10-15H2,(H3,22,24,26,27);1-9,12-13,29H,10-11H2,(H,22,23,24)(H3,21,25,26,27);2*3-10,15H,1-2H3,(H3,20,22,23,24).

What are the key properties of 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1562.68 g/mol, XLogP of 11.62, 26 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanol;bis(3-N-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine);3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159887906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).