sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide

C83H98N25NaO11 — CID 158472190

About sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide

sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide (PubChem CID 158472190) has the molecular formula C83H98N25NaO11 and a molecular weight of 1644.85 g/mol. Its IUPAC name is sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide
• PubChem CID: 158472190
• Molecular Formula: C83H98N25NaO11
• Molecular Weight: 1644.85 g/mol
• Exact Mass: 1643.78
• IUPAC Name: sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide
• SMILES: CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CNC1CCN(C)C1.COC(=O)CCCCc1cnn2c(Nc3cccc(C(=O)OC)c3)nc(Nc3cccc(N)c3)nc12.Nc1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)n3ncc(CCCCC(=O)O)c3n2)c1.[Na+].[OH-]
• InChI: InChI=1S/C29H33N9O2.C25H27N7O4.C23H23N7O4.C6H14N2.Na.H2O/c1-36-14-13-24(18-36)37(2)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28;1-35-21(33)12-4-3-7-17-15-27-32-22(17)30-24(28-20-11-6-9-18(26)14-20)31-25(32)29-19-10-5-8-16(13-19)23(34)36-2;24-16-7-4-9-18(12-16)26-22-28-20-15(5-1-2-10-19(31)32)13-25-30(20)23(29-22)27-17-8-3-6-14(11-17)21(33)34;1-7-6-3-4-8(2)5-6;;/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);5-6,8-11,13-15H,3-4,7,12,26H2,1-2H3,(H2,28,29,30,31);3-4,6-9,11-13H,1-2,5,10,24H2,(H,31,32)(H,33,34)(H2,26,27,28,29);6-7H,3-5H2,1-2H3;;1H2/q;;;;+1;/p-1
• InChIKey: HGMFMFUBXGVCRX-UHFFFAOYSA-M
• XLogP: 8.35
• TPSA: 478.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.85
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide?

The IUPAC name of sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide (CID 158472190) is sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide.

What is the SMILES notation for sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide?

The canonical SMILES for sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide is CN1CCC(N(C)C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CNC1CCN(C)C1.COC(=O)CCCCc1cnn2c(Nc3cccc(C(=O)OC)c3)nc(Nc3cccc(N)c3)nc12.Nc1cccc(Nc2nc(Nc3cccc(C(=O)O)c3)n3ncc(CCCCC(=O)O)c3n2)c1.[Na+].[OH-].

What is the InChIKey of sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide?

The InChIKey is HGMFMFUBXGVCRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N9O2.C25H27N7O4.C23H23N7O4.C6H14N2.Na.H2O/c1-36-14-13-24(18-36)37(2)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28;1-35-21(33)12-4-3-7-17-15-27-32-22(17)30-24(28-20-11-6-9-18(26)14-20)31-25(32)29-19-10-5-8-16(13-19)23(34)36-2;24-16-7-4-9-18(12-16)26-22-28-20-15(5-1-2-10-19(31)32)13-25-30(20)23(29-22)27-17-8-3-6-14(11-17)21(33)34;1-7-6-3-4-8(2)5-6;;/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);5-6,8-11,13-15H,3-4,7,12,26H2,1-2H3,(H2,28,29,30,31);3-4,6-9,11-13H,1-2,5,10,24H2,(H,31,32)(H,33,34)(H2,26,27,28,29);6-7H,3-5H2,1-2H3;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide?

sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide has a molecular weight of 1644.85 g/mol, XLogP of 8.35, 25 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[[2-(3-aminoanilino)-8-(4-carboxybutyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoic acid;N,1-dimethylpyrrolidin-3-amine;methyl 3-[[2-(3-aminoanilino)-8-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]benzoate;N-methyl-N-(1-methylpyrrolidin-3-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide;hydroxide is sourced from PubChem (CID 158472190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).