3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C26H25F2N5O6S — CID 170386815

IUPAC3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCNS(=O)(=O)Nc1cccc(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C)cc2F)c1F
InChIInChI=1S/C26H25F2N5O6S/c1-13-8-11-18(16(27)12-13)33-23-20(25(35)32(26(33)36)15-9-10-15)22(14(2)24(34)31(23)4)39-19-7-5-6-17(21(19)28)30-40(37,38)29-3/h5-8,11-12,15,29-30H,9-10H2,1-4H3
InChIKeyLGXLNEXIOAWWGE-UHFFFAOYSA-N
MW573.58 g/mol
LogP2.75
Rot. Bonds7

About 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 170386815) has the molecular formula C26H25F2N5O6S and a molecular weight of 573.58 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID170386815
Molecular FormulaC26H25F2N5O6S
Molecular Weight573.58 g/mol
Exact Mass573.15
IUPAC Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCNS(=O)(=O)Nc1cccc(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C)cc2F)c1F
InChIInChI=1S/C26H25F2N5O6S/c1-13-8-11-18(16(27)12-13)33-23-20(25(35)32(26(33)36)15-9-10-15)22(14(2)24(34)31(23)4)39-19-7-5-6-17(21(19)28)30-40(37,38)29-3/h5-8,11-12,15,29-30H,9-10H2,1-4H3
InChIKeyLGXLNEXIOAWWGE-UHFFFAOYSA-N
XLogP2.75
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 170386815) is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is CNS(=O)(=O)Nc1cccc(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(C)cc2F)c1F.
What is the InChIKey of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is LGXLNEXIOAWWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O6S/c1-13-8-11-18(16(27)12-13)33-23-20(25(35)32(26(33)36)15-9-10-15)22(14(2)24(34)31(23)4)39-19-7-5-6-17(21(19)28)30-40(37,38)29-3/h5-8,11-12,15,29-30H,9-10H2,1-4H3.
What are the key properties of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 573.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 170386815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).