sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide

C86H101N22NaO11 — CID 158597825

About sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide

sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide (PubChem CID 158597825) has the molecular formula C86H101N22NaO11 and a molecular weight of 1641.89 g/mol. Its IUPAC name is sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide
• PubChem CID: 158597825
• Molecular Formula: C86H101N22NaO11
• Molecular Weight: 1641.89 g/mol
• Exact Mass: 1640.79
• IUPAC Name: sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide
• SMILES: CN(C)C1CCN(C(=O)c2cccc(Nc3cc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CN(C)C1CCNC1.COC(=O)CCCCc1cnn2c(Nc3cccc(C(=O)OC)c3)cc(Nc3cccc(N)c3)nc12.Nc1cccc(Nc2cc(Nc3cccc(C(=O)O)c3)n3ncc(CCCCC(=O)O)c3n2)c1.[Na+].[OH-]
• InChI: InChI=1S/C30H34N8O2.C26H28N6O4.C24H24N6O4.C6H14N2.Na.H2O/c1-36(2)25-13-14-37(19-25)30(40)20-8-5-9-22(15-20)33-27-17-26-32-23-10-6-11-24(16-23)34-28(39)12-4-3-7-21-18-31-38(27)29(21)35-26;1-35-24(33)12-4-3-7-18-16-28-32-23(30-20-10-5-8-17(13-20)26(34)36-2)15-22(31-25(18)32)29-21-11-6-9-19(27)14-21;25-17-7-4-9-19(12-17)27-20-13-21(28-18-8-3-6-15(11-18)24(33)34)30-23(29-20)16(14-26-30)5-1-2-10-22(31)32;1-8(2)6-3-4-7-5-6;;/h5-6,8-11,15-18,25,33H,3-4,7,12-14,19H2,1-2H3,(H,32,35)(H,34,39);5-6,8-11,13-16,30H,3-4,7,12,27H2,1-2H3,(H,29,31);3-4,6-9,11-14,28H,1-2,5,10,25H2,(H,27,29)(H,31,32)(H,33,34);6-7H,3-5H2,1-2H3;;1H2/q;;;;+1;/p-1
• InChIKey: HVGGXCAVXQYSJA-UHFFFAOYSA-M
• XLogP: 10.16
• TPSA: 439.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.89
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide?

The IUPAC name of sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide (CID 158597825) is sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide.

What is the SMILES notation for sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide?

The canonical SMILES for sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide is CN(C)C1CCN(C(=O)c2cccc(Nc3cc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.CN(C)C1CCNC1.COC(=O)CCCCc1cnn2c(Nc3cccc(C(=O)OC)c3)cc(Nc3cccc(N)c3)nc12.Nc1cccc(Nc2cc(Nc3cccc(C(=O)O)c3)n3ncc(CCCCC(=O)O)c3n2)c1.[Na+].[OH-].

What is the InChIKey of sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide?

The InChIKey is HVGGXCAVXQYSJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N8O2.C26H28N6O4.C24H24N6O4.C6H14N2.Na.H2O/c1-36(2)25-13-14-37(19-25)30(40)20-8-5-9-22(15-20)33-27-17-26-32-23-10-6-11-24(16-23)34-28(39)12-4-3-7-21-18-31-38(27)29(21)35-26;1-35-24(33)12-4-3-7-18-16-28-32-23(30-20-10-5-8-17(13-20)26(34)36-2)15-22(31-25(18)32)29-21-11-6-9-19(27)14-21;25-17-7-4-9-19(12-17)27-20-13-21(28-18-8-3-6-15(11-18)24(33)34)30-23(29-20)16(14-26-30)5-1-2-10-22(31)32;1-8(2)6-3-4-7-5-6;;/h5-6,8-11,15-18,25,33H,3-4,7,12-14,19H2,1-2H3,(H,32,35)(H,34,39);5-6,8-11,13-16,30H,3-4,7,12,27H2,1-2H3,(H,29,31);3-4,6-9,11-14,28H,1-2,5,10,25H2,(H,27,29)(H,31,32)(H,33,34);6-7H,3-5H2,1-2H3;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide?

sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide has a molecular weight of 1641.89 g/mol, XLogP of 10.16, 25 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide is sourced from PubChem (CID 158597825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).