(2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C69H82Br4N24O8 — CID 157064835

About (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

(2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 157064835) has the molecular formula C69H82Br4N24O8 and a molecular weight of 1695.19 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 157064835
• Molecular Formula: C69H82Br4N24O8
• Molecular Weight: 1695.19 g/mol
• Exact Mass: 1690.35
• IUPAC Name: (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• SMILES: CC(C)[C@@H](CO)Nc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.CC(C)[C@H](CO)Nc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C18H21BrN6O2.C17H19BrN6O2.2C17H21BrN6O2/c19-15-10-21-25-16(20-9-13-4-3-6-23(27)11-13)8-17(22-18(15)25)24-7-2-1-5-14(24)12-26;18-14-9-20-24-15(19-8-12-3-1-5-22(26)10-12)7-16(21-17(14)24)23-6-2-4-13(23)11-25;2*1-11(2)14(10-25)21-15-6-16(24-17(22-15)13(18)8-20-24)19-7-12-4-3-5-23(26)9-12/h3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2;1,3,5,7,9-10,13,19,25H,2,4,6,8,11H2;2*3-6,8-9,11,14,19,25H,7,10H2,1-2H3,(H,21,22)/t;13-;2*14-/m.010/s1
• InChIKey: ABTHFQUWTFOKSW-XLAOJSSLSA-N
• XLogP: 8.12
• TPSA: 388.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.19
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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 (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 157064835) is (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is CC(C)[C@@H](CO)Nc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.CC(C)[C@H](CO)Nc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1.

What is the InChIKey of (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The InChIKey is ABTHFQUWTFOKSW-XLAOJSSLSA-N. The full InChI is InChI=1S/C18H21BrN6O2.C17H19BrN6O2.2C17H21BrN6O2/c19-15-10-21-25-16(20-9-13-4-3-6-23(27)11-13)8-17(22-18(15)25)24-7-2-1-5-14(24)12-26;18-14-9-20-24-15(19-8-12-3-1-5-22(26)10-12)7-16(21-17(14)24)23-6-2-4-13(23)11-25;2*1-11(2)14(10-25)21-15-6-16(24-17(22-15)13(18)8-20-24)19-7-12-4-3-5-23(26)9-12/h3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2;1,3,5,7,9-10,13,19,25H,2,4,6,8,11H2;2*3-6,8-9,11,14,19,25H,7,10H2,1-2H3,(H,21,22)/t;13-;2*14-/m.010/s1.

What are the key properties of (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

(2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1695.19 g/mol, XLogP of 8.12, 24 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 157064835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).