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

C95H124Br5N30O10+5 — CID 157096208

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

(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 157096208) has the molecular formula C95H124Br5N30O10+5 and a molecular weight of 2245.76 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
• PubChem CID: 157096208
• Molecular Formula: C95H124Br5N30O10+5
• Molecular Weight: 2245.76 g/mol
• Exact Mass: 2239.60
• IUPAC Name: (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
• SMILES: CO[n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCC[C@H]3C(C)(C)O)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@@H](CO)C(C)C)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@H](CO)C(C)C)nc3c(Br)cnn23)c1
• InChI: InChI=1S/2C20H26BrN6O2.C19H24BrN6O2.2C18H24BrN6O2/c1-20(2,28)16-7-5-9-26(16)18-10-17(27-19(24-18)15(21)12-23-27)22-11-14-6-4-8-25(13-14)29-3;1-29-25-8-4-5-15(14-25)12-22-18-11-19(24-20-17(21)13-23-27(18)20)26-9-3-2-6-16(26)7-10-28;1-28-24-7-4-5-14(12-24)10-21-17-9-18(23-19-16(20)11-22-26(17)19)25-8-3-2-6-15(25)13-27;2*1-12(2)15(11-26)22-16-7-17(25-18(23-16)14(19)9-21-25)20-8-13-5-4-6-24(10-13)27-3/h4,6,8,10,12-13,16,22,28H,5,7,9,11H2,1-3H3;4-5,8,11,13-14,16,22,28H,2-3,6-7,9-10,12H2,1H3;4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;2*4-7,9-10,12,15,20,26H,8,11H2,1-3H3,(H,22,23)/q5*+1/t16-;;;2*15-/m0..10/s1
• InChIKey: AFFUBSHDINIPKR-CTGNZXRRSA-N
• XLogP: 9.94
• TPSA: 411.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2245.76
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (CID 157096208) is (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.

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

The canonical SMILES for (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is CO[n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCC[C@H]3C(C)(C)O)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@@H](CO)C(C)C)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@H](CO)C(C)C)nc3c(Br)cnn23)c1.

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

The InChIKey is AFFUBSHDINIPKR-CTGNZXRRSA-N. The full InChI is InChI=1S/2C20H26BrN6O2.C19H24BrN6O2.2C18H24BrN6O2/c1-20(2,28)16-7-5-9-26(16)18-10-17(27-19(24-18)15(21)12-23-27)22-11-14-6-4-8-25(13-14)29-3;1-29-25-8-4-5-15(14-25)12-22-18-11-19(24-20-17(21)13-23-27(18)20)26-9-3-2-6-16(26)7-10-28;1-28-24-7-4-5-14(12-24)10-21-17-9-18(23-19-16(20)11-22-26(17)19)25-8-3-2-6-15(25)13-27;2*1-12(2)15(11-26)22-16-7-17(25-18(23-16)14(19)9-21-25)20-8-13-5-4-6-24(10-13)27-3/h4,6,8,10,12-13,16,22,28H,5,7,9,11H2,1-3H3;4-5,8,11,13-14,16,22,28H,2-3,6-7,9-10,12H2,1H3;4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;2*4-7,9-10,12,15,20,26H,8,11H2,1-3H3,(H,22,23)/q5*+1/t16-;;;2*15-/m0..10/s1.

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

(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 2245.76 g/mol, XLogP of 9.94, 35 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 157096208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).