disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide

C53H41F2N12Na2O7- — CID 158126142

About disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide

disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide (PubChem CID 158126142) has the molecular formula C53H41F2N12Na2O7- and a molecular weight of 1041.96 g/mol. Its IUPAC name is disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide.

Molecular Properties

• Compound Name: disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide
• PubChem CID: 158126142
• Molecular Formula: C53H41F2N12Na2O7-
• Molecular Weight: 1041.96 g/mol
• Exact Mass: 1041.30
• IUPAC Name: disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide
• SMILES: COC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C27H21FN6O3.C26H18FN6O2.2Na.2H2O/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20;27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;;;;/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34);1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);;;2*1H2/q;-1;2*+1;;/p-2
• InChIKey: QPZIBUCOHKEHMJ-UHFFFAOYSA-L
• XLogP: 3.07
• TPSA: 294.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.96
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide?

The IUPAC name of disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide (CID 158126142) is disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide.

What is the SMILES notation for disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide?

The canonical SMILES for disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide is COC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide?

The InChIKey is QPZIBUCOHKEHMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21FN6O3.C26H18FN6O2.2Na.2H2O/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20;27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;;;;/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34);1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);;;2*1H2/q;-1;2*+1;;/p-2.

What are the key properties of disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide?

disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide has a molecular weight of 1041.96 g/mol, XLogP of 3.07, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;dihydroxide is sourced from PubChem (CID 158126142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).