2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

C82H110N30O6S — CID 158438962

About 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 158438962) has the molecular formula C82H110N30O6S and a molecular weight of 1644.05 g/mol. Its IUPAC name is 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
• PubChem CID: 158438962
• Molecular Formula: C82H110N30O6S
• Molecular Weight: 1644.05 g/mol
• Exact Mass: 1642.89
• IUPAC Name: 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
• SMILES: CCc1cnn2c(NCc3ccc4c(c3)ncn4C)nc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccnnc3)nc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cncnc3)nc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H]3CCCC[C@H]3CO)nc12
• InChI: InChI=1S/C23H30N8O.C21H28N6O3S.2C19H26N8O/c1-3-17-14-26-31-21(17)27-23(30-10-5-4-6-18(30)9-11-32)28-22(31)24-13-16-7-8-20-19(12-16)25-15-29(20)2;1-3-14-12-22-27-19(14)25-20(24-18-7-5-4-6-15(18)13-28)26-21(27)23-16-8-10-17(11-9-16)31(2,29)30;1-2-15-12-23-27-17(15)24-19(26-7-4-3-5-16(26)6-8-28)25-18(27)22-11-14-9-20-13-21-10-14;1-2-14-11-23-27-17(14)25-18(24-16-6-4-3-5-15(16)12-28)26-19(27)20-9-13-7-8-21-22-10-13/h7-8,12,14-15,18,32H,3-6,9-11,13H2,1-2H3,(H,24,27,28);8-12,15,18,28H,3-7,13H2,1-2H3,(H2,23,24,25,26);9-10,12-13,16,28H,2-8,11H2,1H3,(H,22,24,25);7-8,10-11,15-16,28H,2-6,9,12H2,1H3,(H2,20,24,25,26)/t18-;15-,18-;16-;15-,16-/m0000/s1
• InChIKey: HCOSESBVVNOVTI-BEZAQAGQSA-N
• XLogP: 9.61
• TPSA: 435.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.05
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 158438962) is 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc4c(c3)ncn4C)nc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccnnc3)nc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cncnc3)nc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H]3CCCC[C@H]3CO)nc12.

What is the InChIKey of 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?

The InChIKey is HCOSESBVVNOVTI-BEZAQAGQSA-N. The full InChI is InChI=1S/C23H30N8O.C21H28N6O3S.2C19H26N8O/c1-3-17-14-26-31-21(17)27-23(30-10-5-4-6-18(30)9-11-32)28-22(31)24-13-16-7-8-20-19(12-16)25-15-29(20)2;1-3-14-12-22-27-19(14)25-20(24-18-7-5-4-6-15(18)13-28)26-21(27)23-16-8-10-17(11-9-16)31(2,29)30;1-2-15-12-23-27-17(15)24-19(26-7-4-3-5-16(26)6-8-28)25-18(27)22-11-14-9-20-13-21-10-14;1-2-14-11-23-27-17(14)25-18(24-16-6-4-3-5-15(16)12-28)26-19(27)20-9-13-7-8-21-22-10-13/h7-8,12,14-15,18,32H,3-6,9-11,13H2,1-2H3,(H,24,27,28);8-12,15,18,28H,3-7,13H2,1-2H3,(H2,23,24,25,26);9-10,12-13,16,28H,2-8,11H2,1H3,(H,22,24,25);7-8,10-11,15-16,28H,2-6,9,12H2,1H3,(H2,20,24,25,26)/t18-;15-,18-;16-;15-,16-/m0000/s1.

What are the key properties of 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?

2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 1644.05 g/mol, XLogP of 9.61, 28 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[8-ethyl-4-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[8-ethyl-4-(4-methylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[8-ethyl-4-(pyridazin-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-ethyl-4-(pyrimidin-5-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 158438962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).