[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol

C94H112Br5N33O8 — CID 157201900

About [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol

[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol (PubChem CID 157201900) has the molecular formula C94H112Br5N33O8 and a molecular weight of 2231.67 g/mol. Its IUPAC name is [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol
• PubChem CID: 157201900
• Molecular Formula: C94H112Br5N33O8
• Molecular Weight: 2231.67 g/mol
• Exact Mass: 2225.53
• IUPAC Name: [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol
• SMILES: Cn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(Br)cnn34)ccc21.Nc1ncc(CNc2cc(N[C@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)cn1.[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CCO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@@H]3CCC[C@@H]3CO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@H]3CCC[C@H]3CO)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C22H26BrN7O.C18H23BrN8O.3C18H21BrN6O2/c1-29-13-25-18-8-14(6-7-19(18)29)10-24-21-9-20(28-22-16(23)11-26-30(21)22)27-17-5-3-2-4-15(17)12-31;19-13-9-24-27-16(21-6-11-7-22-18(20)23-8-11)5-15(26-17(13)27)25-14-4-2-1-3-12(14)10-28;2*19-14-9-21-25-17(20-8-12-3-2-6-24(27)10-12)7-16(23-18(14)25)22-15-5-1-4-13(15)11-26;19-15-11-21-25-16(20-10-13-3-1-6-23(27)12-13)9-17(22-18(15)25)24-7-2-4-14(24)5-8-26/h6-9,11,13,15,17,24,31H,2-5,10,12H2,1H3,(H,27,28);5,7-9,12,14,21,28H,1-4,6,10H2,(H,25,26)(H2,20,22,23);2*2-3,6-7,9-10,13,15,20,26H,1,4-5,8,11H2,(H,22,23);1,3,6,9,11-12,14,20,26H,2,4-5,7-8,10H2/t15-,17-;12-,14-;2*13-,15-;14-/m00100/s1
• InChIKey: AQWVLZZKXXHTOF-ATBHFREYSA-N
• XLogP: 13.10
• TPSA: 514.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.67
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

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-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol?

The IUPAC name of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol (CID 157201900) is [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol.

What is the SMILES notation for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol?

The canonical SMILES for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol is Cn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(Br)cnn34)ccc21.Nc1ncc(CNc2cc(N[C@H]3CCCC[C@H]3CO)nc3c(Br)cnn23)cn1.[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CCO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@@H]3CCC[C@@H]3CO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@H]3CCC[C@H]3CO)nc3c(Br)cnn23)c1.

What is the InChIKey of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol?

The InChIKey is AQWVLZZKXXHTOF-ATBHFREYSA-N. The full InChI is InChI=1S/C22H26BrN7O.C18H23BrN8O.3C18H21BrN6O2/c1-29-13-25-18-8-14(6-7-19(18)29)10-24-21-9-20(28-22-16(23)11-26-30(21)22)27-17-5-3-2-4-15(17)12-31;19-13-9-24-27-16(21-6-11-7-22-18(20)23-8-11)5-15(26-17(13)27)25-14-4-2-1-3-12(14)10-28;2*19-14-9-21-25-17(20-8-12-3-2-6-24(27)10-12)7-16(23-18(14)25)22-15-5-1-4-13(15)11-26;19-15-11-21-25-16(20-10-13-3-1-6-23(27)12-13)9-17(22-18(15)25)24-7-2-4-14(24)5-8-26/h6-9,11,13,15,17,24,31H,2-5,10,12H2,1H3,(H,27,28);5,7-9,12,14,21,28H,1-4,6,10H2,(H,25,26)(H2,20,22,23);2*2-3,6-7,9-10,13,15,20,26H,1,4-5,8,11H2,(H,22,23);1,3,6,9,11-12,14,20,26H,2,4-5,7-8,10H2/t15-,17-;12-,14-;2*13-,15-;14-/m00100/s1.

What are the key properties of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol?

[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 2231.67 g/mol, XLogP of 13.10, 30 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-bromopyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;[(1R,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;[(1S,2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 157201900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).