1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C32H33F5N8O3S — CID 24992091

IUPAC1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCCN3CCOCC3)n2)c1
InChIInChI=1S/C32H33F5N8O3S/c1-49(38,47)23-5-2-4-22(18-23)41-30-40-19-24(29(44-30)39-10-3-11-45-12-14-48-15-13-45)20-6-9-27(26(34)16-20)42-31(46)43-28-17-21(32(35,36)37)7-8-25(28)33/h2,4-9,16-19,38H,3,10-15H2,1H3,(H2,42,43,46)(H2,39,40,41,44)/t49-/m0/s1
InChIKeyCVTSHSDVGIFXQP-GGCSAXROSA-N
MW704.73 g/mol
LogP7.00
Rot. Bonds11

About 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 24992091) has the molecular formula C32H33F5N8O3S and a molecular weight of 704.73 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID24992091
Molecular FormulaC32H33F5N8O3S
Molecular Weight704.73 g/mol
Exact Mass704.23
IUPAC Name1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES[H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCCN3CCOCC3)n2)c1
InChIInChI=1S/C32H33F5N8O3S/c1-49(38,47)23-5-2-4-22(18-23)41-30-40-19-24(29(44-30)39-10-3-11-45-12-14-48-15-13-45)20-6-9-27(26(34)16-20)42-31(46)43-28-17-21(32(35,36)37)7-8-25(28)33/h2,4-9,16-19,38H,3,10-15H2,1H3,(H2,42,43,46)(H2,39,40,41,44)/t49-/m0/s1
InChIKeyCVTSHSDVGIFXQP-GGCSAXROSA-N
XLogP7.00
TPSA144.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 24992091) is 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is [H]N=[S@@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCCN3CCOCC3)n2)c1.
What is the InChIKey of 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CVTSHSDVGIFXQP-GGCSAXROSA-N. The full InChI is InChI=1S/C32H33F5N8O3S/c1-49(38,47)23-5-2-4-22(18-23)41-30-40-19-24(29(44-30)39-10-3-11-45-12-14-48-15-13-45)20-6-9-27(26(34)16-20)42-31(46)43-28-17-21(32(35,36)37)7-8-25(28)33/h2,4-9,16-19,38H,3,10-15H2,1H3,(H2,42,43,46)(H2,39,40,41,44)/t49-/m0/s1.
What are the key properties of 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 704.73 g/mol, XLogP of 7.00, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-[3-(methylsulfonimidoyl)anilino]-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24992091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).