2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide

C19H20FN7O3S — CID 68533950

IUPAC2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)CNc1ccccc1Nc1nc(Nc2cc(N)ccc2F)ncc1C(N)=O
InChIInChI=1S/C19H20FN7O3S/c1-31(29,30)10-24-14-4-2-3-5-15(14)25-18-12(17(22)28)9-23-19(27-18)26-16-8-11(21)6-7-13(16)20/h2-9,24H,10,21H2,1H3,(H2,22,28)(H2,23,25,26,27)
InChIKeyNUNVDYXUCQDRFA-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.20
Rot. Bonds8

About 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide

2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 68533950) has the molecular formula C19H20FN7O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
PubChem CID68533950
Molecular FormulaC19H20FN7O3S
Molecular Weight445.48 g/mol
Exact Mass445.13
IUPAC Name2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)CNc1ccccc1Nc1nc(Nc2cc(N)ccc2F)ncc1C(N)=O
InChIInChI=1S/C19H20FN7O3S/c1-31(29,30)10-24-14-4-2-3-5-15(14)25-18-12(17(22)28)9-23-19(27-18)26-16-8-11(21)6-7-13(16)20/h2-9,24H,10,21H2,1H3,(H2,22,28)(H2,23,25,26,27)
InChIKeyNUNVDYXUCQDRFA-UHFFFAOYSA-N
XLogP2.20
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide
CID 68533885
2-(2-fluoro-5-phenylanilino)-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145747
2-[2-fluoro-5-(methylcarbamoyl)anilino]-4-[2-(methylsulfonylmethyl)anilino]pyrimidine-5-carboxylic acid
CID 140546195
2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733
2-[5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-fluoroanilino]-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidine-5-carboxamide
CID 59145763
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
2-[2-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 59145731
N-[2-[[5-chloro-2-(2-fluoro-5-propanoylanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 160967835
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide (CID 68533950) is 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide is CS(=O)(=O)CNc1ccccc1Nc1nc(Nc2cc(N)ccc2F)ncc1C(N)=O.
What is the InChIKey of 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is NUNVDYXUCQDRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O3S/c1-31(29,30)10-24-14-4-2-3-5-15(14)25-18-12(17(22)28)9-23-19(27-18)26-16-8-11(21)6-7-13(16)20/h2-9,24H,10,21H2,1H3,(H2,22,28)(H2,23,25,26,27).
What are the key properties of 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide?
2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.20, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-fluoroanilino)-4-[2-(methylsulfonylmethylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).