3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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

C91H116Br5N30O9+5 — CID 158863660

About 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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

3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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 (PubChem CID 158863660) has the molecular formula C91H116Br5N30O9+5 and a molecular weight of 2173.65 g/mol. Its IUPAC name is 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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.

Molecular Properties

• Compound Name: 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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
• PubChem CID: 158863660
• Molecular Formula: C91H116Br5N30O9+5
• Molecular Weight: 2173.65 g/mol
• Exact Mass: 2167.54
• IUPAC Name: 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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
• SMILES: CCC[C@@H](CO)Nc1cc(NCc2ccc[n+](OC)c2)n2ncc(Br)c2n1.CO[n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@H](CO)C(C)C)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C20H26BrN6O2.C19H24BrN6O2.2C18H24BrN6O2.C16H18BrN6O/c1-29-25-8-4-5-15(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;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;1-3-5-14(12-26)22-16-8-17(25-18(23-16)15(19)10-21-25)20-9-13-6-4-7-24(11-13)27-2;1-24-22-6-2-3-11(10-22)8-18-15-7-14(20-12-4-5-12)21-16-13(17)9-19-23(15)16/h4-5,8,11,13-14,16,22,28H,2-3,6-7,9-10,12H2,1H3;4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;4-7,9-10,12,15,20,26H,8,11H2,1-3H3,(H,22,23);4,6-8,10-11,14,20,26H,3,5,9,12H2,1-2H3,(H,22,23);2-3,6-7,9-10,12,18H,4-5,8H2,1H3,(H,20,21)/q5*+1/t;;15-;14-;/m..10./s1
• InChIKey: JAYNESREOBKJQA-QKVVSETESA-N
• XLogP: 9.92
• TPSA: 400.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.65
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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?

The IUPAC name of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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 (CID 158863660) is 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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.

What is the SMILES notation for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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?

The canonical SMILES for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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 is CCC[C@@H](CO)Nc1cc(NCc2ccc[n+](OC)c2)n2ncc(Br)c2n1.CO[n+]1cccc(CNc2cc(N3CCCCC3CCO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1.CO[n+]1cccc(CNc2cc(N[C@H](CO)C(C)C)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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?

The InChIKey is JAYNESREOBKJQA-QKVVSETESA-N. The full InChI is InChI=1S/C20H26BrN6O2.C19H24BrN6O2.2C18H24BrN6O2.C16H18BrN6O/c1-29-25-8-4-5-15(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;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;1-3-5-14(12-26)22-16-8-17(25-18(23-16)15(19)10-21-25)20-9-13-6-4-7-24(11-13)27-2;1-24-22-6-2-3-11(10-22)8-18-15-7-14(20-12-4-5-12)21-16-13(17)9-19-23(15)16/h4-5,8,11,13-14,16,22,28H,2-3,6-7,9-10,12H2,1H3;4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;4-7,9-10,12,15,20,26H,8,11H2,1-3H3,(H,22,23);4,6-8,10-11,14,20,26H,3,5,9,12H2,1-2H3,(H,22,23);2-3,6-7,9-10,12,18H,4-5,8H2,1H3,(H,20,21)/q5*+1/t;;15-;14-;/m..10./s1.

What are the key properties of 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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?

3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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 has a molecular weight of 2173.65 g/mol, XLogP of 9.92, 36 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-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]pentan-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 is sourced from PubChem (CID 158863660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).