[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol

C26H32FN5O4S — CID 134139098

IUPAC[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30)
InChIKeyIPKFWIAZRFRRRB-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.87
Rot. Bonds8

About [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol

[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol (PubChem CID 134139098) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol.

Molecular Properties

Compound Name[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
PubChem CID134139098
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Name[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol
SMILESCCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30)
InChIKeyIPKFWIAZRFRRRB-UHFFFAOYSA-N
XLogP3.87
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The IUPAC name of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol (CID 134139098) is [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol.
What is the SMILES notation for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The canonical SMILES for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol is CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(C)c3cc(CO)c(C)cc3C)n2)cc(N2CCOCC2)c1.
What is the InChIKey of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
The InChIKey is IPKFWIAZRFRRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-5-37(34,35)22-13-20(12-21(14-22)32-6-8-36-9-7-32)29-26-28-15-23(27)25(30-26)31(4)24-11-19(16-33)17(2)10-18(24)3/h10-15,33H,5-9,16H2,1-4H3,(H,28,29,30).
What are the key properties of [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol?
[5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol has a molecular weight of 529.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(3-ethylsulfonyl-5-morpholin-4-ylanilino)-5-fluoropyrimidin-4-yl]-methylamino]-2,4-dimethylphenyl]methanol is sourced from PubChem (CID 134139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).