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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide

C88H112N23NaO11 — CID 157228451

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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide (PubChem CID 157228451) has the molecular formula C88H112N23NaO11 and a molecular weight of 1691.00 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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide
• PubChem CID: 157228451
• Molecular Formula: C88H112N23NaO11
• Molecular Weight: 1691.00 g/mol
• Exact Mass: 1689.88
• 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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide
• SMILES: C.C.C.CN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(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/C29H33N9O2.C26H28N6O4.C24H24N6O4.C6H14N2.3CH4.Na.H2O/c1-36(2)24-13-14-37(18-24)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;1-35-24(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;;;;;/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);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;3*1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: ATVDGTJNPCXGJZ-UHFFFAOYSA-M
• XLogP: 11.46
• TPSA: 452.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.00
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide (CID 157228451) 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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide is C.C.C.CN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide?

The InChIKey is ATVDGTJNPCXGJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N9O2.C26H28N6O4.C24H24N6O4.C6H14N2.3CH4.Na.H2O/c1-36(2)24-13-14-37(18-24)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;1-35-24(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;;;;;/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35);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;3*1H4;;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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 1691.00 g/mol, XLogP of 11.46, 25 rotatable bonds, 12 hydrogen bond donors, and 30 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]-2,8,16,17,19,20-hexazatetracyclo[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;methane;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 157228451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).