2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine

C56H85N22O2+3 — CID 87850340

About 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine

2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine (PubChem CID 87850340) has the molecular formula C56H85N22O2+3 and a molecular weight of 1098.45 g/mol. Its IUPAC name is 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine.

Molecular Properties

• Compound Name: 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine
• PubChem CID: 87850340
• Molecular Formula: C56H85N22O2+3
• Molecular Weight: 1098.45 g/mol
• Exact Mass: 1097.72
• IUPAC Name: 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine
• SMILES: CN(C)c1cccn2nc(N3CCC([N+](C)(C)C)C3)c(N)c12.CN(C)c1cccn2nc(OCC[N+]3(C)CCN(c4nn5cccc(N(C)C)c5c4N)CC3)c(N)c12.CN(C)c1cccn2nc(OCCn3cc[n+](C)c3)c(N)c12
• InChI: InChI=1S/C25H37N10O.C16H27N6.C15H21N6O/c1-30(2)18-8-6-10-33-22(18)20(26)24(28-33)32-12-14-35(5,15-13-32)16-17-36-25-21(27)23-19(31(3)4)9-7-11-34(23)29-25;1-19(2)13-7-6-9-21-15(13)14(17)16(18-21)20-10-8-12(11-20)22(3,4)5;1-18(2)12-5-4-6-21-14(12)13(16)15(17-21)22-10-9-20-8-7-19(3)11-20/h6-11H,12-17,26-27H2,1-5H3;6-7,9,12H,8,10-11,17H2,1-5H3;4-8,11H,9-10,16H2,1-3H3/q3*+1
• InChIKey: ONFZYHRANUZLCE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 219.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine?

The IUPAC name of 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine (CID 87850340) is 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine.

What is the SMILES notation for 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine?

The canonical SMILES for 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine is CN(C)c1cccn2nc(N3CCC([N+](C)(C)C)C3)c(N)c12.CN(C)c1cccn2nc(OCC[N+]3(C)CCN(c4nn5cccc(N(C)C)c5c4N)CC3)c(N)c12.CN(C)c1cccn2nc(OCCn3cc[n+](C)c3)c(N)c12.

What is the InChIKey of 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine?

The InChIKey is ONFZYHRANUZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N10O.C16H27N6.C15H21N6O/c1-30(2)18-8-6-10-33-22(18)20(26)24(28-33)32-12-14-35(5,15-13-32)16-17-36-25-21(27)23-19(31(3)4)9-7-11-34(23)29-25;1-19(2)13-7-6-9-21-15(13)14(17)16(18-21)20-10-8-12(11-20)22(3,4)5;1-18(2)12-5-4-6-21-14(12)13(16)15(17-21)22-10-9-20-8-7-19(3)11-20/h6-11H,12-17,26-27H2,1-5H3;6-7,9,12H,8,10-11,17H2,1-5H3;4-8,11H,9-10,16H2,1-3H3/q3*+1.

What are the key properties of 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine?

2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine has a molecular weight of 1098.45 g/mol, XLogP of 3.58, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]oxyethyl]-4-methylpiperazin-4-ium-1-yl]-4-N,4-N-dimethylpyrazolo[1,5-a]pyridine-3,4-diamine;[1-[3-amino-4-(dimethylamino)pyrazolo[1,5-a]pyridin-2-yl]pyrrolidin-3-yl]-trimethylazanium;4-N,4-N-dimethyl-2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridine-3,4-diamine is sourced from PubChem (CID 87850340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).