sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate

C26H18FN6NaO3 — CID 67222757

IUPACsodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)[O-])cc4)ccc23)n[nH]1)Nc1cccc(F)c1.[Na+]
InChIInChI=1S/C26H19FN6O3.Na/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36;/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33);/q;+1/p-1
InChIKeyJYIHJXKPWNAZIS-UHFFFAOYSA-M
MW504.46 g/mol
LogP0.45
Rot. Bonds7

About sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate

sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate (PubChem CID 67222757) has the molecular formula C26H18FN6NaO3 and a molecular weight of 504.46 g/mol. Its IUPAC name is sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
PubChem CID67222757
Molecular FormulaC26H18FN6NaO3
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Namesodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)[O-])cc4)ccc23)n[nH]1)Nc1cccc(F)c1.[Na+]
InChIInChI=1S/C26H19FN6O3.Na/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36;/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33);/q;+1/p-1
InChIKeyJYIHJXKPWNAZIS-UHFFFAOYSA-M
XLogP0.45
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The IUPAC name of sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate (CID 67222757) is sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate.
What is the SMILES notation for sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The canonical SMILES for sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)[O-])cc4)ccc23)n[nH]1)Nc1cccc(F)c1.[Na+].
What is the InChIKey of sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The InChIKey is JYIHJXKPWNAZIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19FN6O3.Na/c27-18-2-1-3-19(11-18)30-24(34)13-20-12-23(33-32-20)31-25-21-9-8-17(10-22(21)28-14-29-25)15-4-6-16(7-5-15)26(35)36;/h1-12,14H,13H2,(H,30,34)(H,35,36)(H2,28,29,31,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate has a molecular weight of 504.46 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate is sourced from PubChem (CID 67222757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).