sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide

C79H79N20NaO8 — CID 158001645

About sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide

sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide (PubChem CID 158001645) has the molecular formula C79H79N20NaO8 and a molecular weight of 1459.62 g/mol. Its IUPAC name is sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide
• PubChem CID: 158001645
• Molecular Formula: C79H79N20NaO8
• Molecular Weight: 1459.62 g/mol
• Exact Mass: 1458.63
• IUPAC Name: sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide
• SMILES: CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc2)CC1.CN1CCNCC1.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1.O=C(O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1.[Na+].[OH-]
• InChI: InChI=1S/C25H25N7O.C21H17N5O2.C20H15N5O2.C8H9NO2.C5H12N2.Na.H2O/c1-30-15-17-31(18-16-30)24(33)19-7-9-20(10-8-19)28-25-26-13-11-22(29-25)23-12-14-27-32(23)21-5-3-2-4-6-21;1-28-20(27)15-7-9-16(10-8-15)24-21-22-13-11-18(25-21)19-12-14-23-26(19)17-5-3-2-4-6-17;26-19(27)14-6-8-15(9-7-14)23-20-21-12-10-17(24-20)18-11-13-22-25(18)16-4-2-1-3-5-16;1-11-8(10)6-2-4-7(9)5-3-6;1-7-4-2-6-3-5-7;;/h2-14H,15-18H2,1H3,(H,26,28,29);2-14H,1H3,(H,22,24,25);1-13H,(H,26,27)(H,21,23,24);2-5H,9H2,1H3;6H,2-5H2,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: FDUOTBCVTSPWBC-UHFFFAOYSA-M
• XLogP: 8.50
• TPSA: 351.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.62
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide?

The IUPAC name of sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide (CID 158001645) is sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide.

What is the SMILES notation for sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide?

The canonical SMILES for sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc2)CC1.CN1CCNCC1.COC(=O)c1ccc(N)cc1.COC(=O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1.O=C(O)c1ccc(Nc2nccc(-c3ccnn3-c3ccccc3)n2)cc1.[Na+].[OH-].

What is the InChIKey of sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide?

The InChIKey is FDUOTBCVTSPWBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N7O.C21H17N5O2.C20H15N5O2.C8H9NO2.C5H12N2.Na.H2O/c1-30-15-17-31(18-16-30)24(33)19-7-9-20(10-8-19)28-25-26-13-11-22(29-25)23-12-14-27-32(23)21-5-3-2-4-6-21;1-28-20(27)15-7-9-16(10-8-15)24-21-22-13-11-18(25-21)19-12-14-23-26(19)17-5-3-2-4-6-17;26-19(27)14-6-8-15(9-7-14)23-20-21-12-10-17(24-20)18-11-13-22-25(18)16-4-2-1-3-5-16;1-11-8(10)6-2-4-7(9)5-3-6;1-7-4-2-6-3-5-7;;/h2-14H,15-18H2,1H3,(H,26,28,29);2-14H,1H3,(H,22,24,25);1-13H,(H,26,27)(H,21,23,24);2-5H,9H2,1H3;6H,2-5H2,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide?

sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide has a molecular weight of 1459.62 g/mol, XLogP of 8.50, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methyl 4-aminobenzoate;methyl 4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoate;1-methylpiperazine;(4-methylpiperazin-1-yl)-[4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid;hydroxide is sourced from PubChem (CID 158001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).