[(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C96H136Br4N30O6 — CID 162258484

About [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

[(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 162258484) has the molecular formula C96H136Br4N30O6 and a molecular weight of 2125.96 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• PubChem CID: 162258484
• Molecular Formula: C96H136Br4N30O6
• Molecular Weight: 2125.96 g/mol
• Exact Mass: 2120.80
• IUPAC Name: [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
• SMILES: CCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12.CCc1cnn2c(NCc3ccc4c(c3)ncn4C)cc(N[C@H]3CCCC[C@H]3CO)nc12.CN(C)CCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12.Cc1ccc(CNc2cc(N[C@@H]3CCCC[C@@H]3CO)nc3c(Br)cnn23)c[n+]1[O-].OC[C@@H]1CCCC[C@@H]1Nc1cc(NCCN2CCCCC2)n2ncc(Br)c2n1
• InChI: InChI=1S/C24H31N7O.C20H25BrN6O2.C20H31BrN6O.C17H27BrN6O.C15H22BrN5O/c1-3-17-13-27-31-23(25-12-16-8-9-21-20(10-16)26-15-30(21)2)11-22(29-24(17)31)28-19-7-5-4-6-18(19)14-32;1-13-6-7-14(11-26(13)29)9-22-19-8-18(25-20-16(21)10-23-27(19)20)24-17-5-3-2-4-15(17)12-28;21-16-13-23-27-19(22-8-11-26-9-4-1-5-10-26)12-18(25-20(16)27)24-17-7-3-2-6-15(17)14-28;1-23(2)8-7-19-16-9-15(22-17-13(18)10-20-24(16)17)21-14-6-4-3-5-12(14)11-25;1-2-17-14-7-13(20-15-11(16)8-18-21(14)15)19-12-6-4-3-5-10(12)9-22/h8-11,13,15,18-19,25,32H,3-7,12,14H2,1-2H3,(H,28,29);6-8,10-11,15,17,22,28H,2-5,9,12H2,1H3,(H,24,25);12-13,15,17,22,28H,1-11,14H2,(H,24,25);9-10,12,14,19,25H,3-8,11H2,1-2H3,(H,21,22);7-8,10,12,17,22H,2-6,9H2,1H3,(H,19,20)/t18-,19-;2*15-,17-;12-,14-;10-,12-/m01000/s1
• InChIKey: ZYXKDSORQUYPKO-KOTRCYJBSA-N
• XLogP: 15.43
• TPSA: 423.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.96
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The IUPAC name of [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 162258484) is [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

What is the SMILES notation for [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The canonical SMILES for [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is CCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12.CCc1cnn2c(NCc3ccc4c(c3)ncn4C)cc(N[C@H]3CCCC[C@H]3CO)nc12.CN(C)CCNc1cc(N[C@H]2CCCC[C@H]2CO)nc2c(Br)cnn12.Cc1ccc(CNc2cc(N[C@@H]3CCCC[C@@H]3CO)nc3c(Br)cnn23)c[n+]1[O-].OC[C@@H]1CCCC[C@@H]1Nc1cc(NCCN2CCCCC2)n2ncc(Br)c2n1.

What is the InChIKey of [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

The InChIKey is ZYXKDSORQUYPKO-KOTRCYJBSA-N. The full InChI is InChI=1S/C24H31N7O.C20H25BrN6O2.C20H31BrN6O.C17H27BrN6O.C15H22BrN5O/c1-3-17-13-27-31-23(25-12-16-8-9-21-20(10-16)26-15-30(21)2)11-22(29-24(17)31)28-19-7-5-4-6-18(19)14-32;1-13-6-7-14(11-26(13)29)9-22-19-8-18(25-20-16(21)10-23-27(19)20)24-17-5-3-2-4-15(17)12-28;21-16-13-23-27-19(22-8-11-26-9-4-1-5-10-26)12-18(25-20(16)27)24-17-7-3-2-6-15(17)14-28;1-23(2)8-7-19-16-9-15(22-17-13(18)10-20-24(16)17)21-14-6-4-3-5-12(14)11-25;1-2-17-14-7-13(20-15-11(16)8-18-21(14)15)19-12-6-4-3-5-10(12)9-22/h8-11,13,15,18-19,25,32H,3-7,12,14H2,1-2H3,(H,28,29);6-8,10-11,15,17,22,28H,2-5,9,12H2,1H3,(H,24,25);12-13,15,17,22,28H,1-11,14H2,(H,24,25);9-10,12,14,19,25H,3-8,11H2,1-2H3,(H,21,22);7-8,10,12,17,22H,2-6,9H2,1H3,(H,19,20)/t18-,19-;2*15-,17-;12-,14-;10-,12-/m01000/s1.

What are the key properties of [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?

[(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 2125.96 g/mol, XLogP of 15.43, 32 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[3-bromo-7-[2-(dimethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(ethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-ethyl-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 162258484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).