3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol

C30H25Br3N10O2S — CID 159989849

About 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol

3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol (PubChem CID 159989849) has the molecular formula C30H25Br3N10O2S and a molecular weight of 829.38 g/mol. Its IUPAC name is 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol
• PubChem CID: 159989849
• Molecular Formula: C30H25Br3N10O2S
• Molecular Weight: 829.38 g/mol
• Exact Mass: 825.94
• IUPAC Name: 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol
• SMILES: CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3sccc3Br)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C16H11Br2N5OS.C14H14BrN5O/c17-11-3-5-25-15(11)13-6-14(23-16(21-13)12(18)8-20-23)19-7-10-2-1-4-22(24)9-10;1-9(21)12-5-13(17-7-10-3-2-4-16-6-10)20-14(19-12)11(15)8-18-20/h1-6,8-9,19H,7H2;2-6,8-9,17,21H,7H2,1H3
• InChIKey: OGUSHMDZNVBEBB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.38
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?

The IUPAC name of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol (CID 159989849) is 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol.

What is the SMILES notation for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?

The canonical SMILES for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol is CC(O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3sccc3Br)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?

The InChIKey is OGUSHMDZNVBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N5OS.C14H14BrN5O/c17-11-3-5-25-15(11)13-6-14(23-16(21-13)12(18)8-20-23)19-7-10-2-1-4-22(24)9-10;1-9(21)12-5-13(17-7-10-3-2-4-16-6-10)20-14(19-12)11(15)8-18-20/h1-6,8-9,19H,7H2;2-6,8-9,17,21H,7H2,1H3.

What are the key properties of 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol?

3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol has a molecular weight of 829.38 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-bromothiophen-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 159989849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).