2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide

C21H22FN7O4S — CID 68533885

IUPAC2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3NCS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H22FN7O4S/c1-24-20(31)12-7-8-14(22)17(9-12)28-21-25-10-13(18(23)30)19(29-21)27-16-6-4-3-5-15(16)26-11-34(2,32)33/h3-10,26H,11H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,27,28,29)
InChIKeyABUDCTGNALNTBE-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.98
Rot. Bonds9

About 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide

2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 68533885) has the molecular formula C21H22FN7O4S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
PubChem CID68533885
Molecular FormulaC21H22FN7O4S
Molecular Weight487.52 g/mol
Exact Mass487.14
IUPAC Name2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3NCS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H22FN7O4S/c1-24-20(31)12-7-8-14(22)17(9-12)28-21-25-10-13(18(23)30)19(29-21)27-16-6-4-3-5-15(16)26-11-34(2,32)33/h3-10,26H,11H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,27,28,29)
InChIKeyABUDCTGNALNTBE-UHFFFAOYSA-N
XLogP1.98
TPSA168.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide (CID 68533885) is 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide is CNC(=O)c1ccc(F)c(Nc2ncc(C(N)=O)c(Nc3ccccc3NCS(C)(=O)=O)n2)c1.
What is the InChIKey of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is ABUDCTGNALNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O4S/c1-24-20(31)12-7-8-14(22)17(9-12)28-21-25-10-13(18(23)30)19(29-21)27-16-6-4-3-5-15(16)26-11-34(2,32)33/h3-10,26H,11H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,27,28,29).
What are the key properties of 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68533885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).