2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C90H105Br5N30O7 — CID 157109038

About 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157109038) has the molecular formula C90H105Br5N30O7 and a molecular weight of 2118.55 g/mol. Its IUPAC name is 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157109038
• Molecular Formula: C90H105Br5N30O7
• Molecular Weight: 2118.55 g/mol
• Exact Mass: 2112.47
• IUPAC Name: 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.CC(C)(O)[C@@H]1CCCN1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(C3CCNCC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
• InChI: InChI=1S/2C19H23BrN6O2.C18H21BrN6O2.C17H19BrN6O.C17H19BrN6/c1-19(2,27)15-6-4-8-25(15)17-9-16(26-18(23-17)14(20)11-22-26)21-10-13-5-3-7-24(28)12-13;20-16-12-22-26-17(21-11-14-4-3-7-24(28)13-14)10-18(23-19(16)26)25-8-2-1-5-15(25)6-9-27;19-15-10-21-25-16(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;18-14-10-21-24-16(20-9-12-2-1-7-23(25)11-12)8-15(22-17(14)24)13-3-5-19-6-4-13;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h3,5,7,9,11-12,15,21,27H,4,6,8,10H2,1-2H3;3-4,7,10,12-13,15,21,27H,1-2,5-6,8-9,11H2;3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2;1-2,7-8,10-11,13,19-20H,3-6,9H2;1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2/t15-;;;;/m0..../s1
• InChIKey: AGQCEWFVQNDRAS-FWELSTJRSA-N
• XLogP: 12.21
• TPSA: 426.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.55
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

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 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 157109038) is 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12.CC(C)(O)[C@@H]1CCCN1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(C3CCNCC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.

What is the InChIKey of 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is AGQCEWFVQNDRAS-FWELSTJRSA-N. The full InChI is InChI=1S/2C19H23BrN6O2.C18H21BrN6O2.C17H19BrN6O.C17H19BrN6/c1-19(2,27)15-6-4-8-25(15)17-9-16(26-18(23-17)14(20)11-22-26)21-10-13-5-3-7-24(28)12-13;20-16-12-22-26-17(21-11-14-4-3-7-24(28)13-14)10-18(23-19(16)26)25-8-2-1-5-15(25)6-9-27;19-15-10-21-25-16(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;18-14-10-21-24-16(20-9-12-2-1-7-23(25)11-12)8-15(22-17(14)24)13-3-5-19-6-4-13;18-14-11-22-24-16(21-10-12-2-1-5-20-9-12)8-15(23-17(14)24)13-3-6-19-7-4-13/h3,5,7,9,11-12,15,21,27H,4,6,8,10H2,1-2H3;3-4,7,10,12-13,15,21,27H,1-2,5-6,8-9,11H2;3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2;1-2,7-8,10-11,13,19-20H,3-6,9H2;1-2,5,8-9,11,13,19,21H,3-4,6-7,10H2/t15-;;;;/m0..../s1.

What are the key properties of 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2118.55 g/mol, XLogP of 12.21, 24 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157109038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).