1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol

C21H23FN4O2S — CID 67250637

IUPAC1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1
InChIInChI=1S/C21H23FN4O2S/c1-12-7-14(9-15(8-12)26-20-24-10-17(22)13(2)25-20)18-11-23-19(29-18)21(28)5-3-16(27)4-6-21/h7-11,16,27-28H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyXHGRRANBDRFWEX-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.22
Rot. Bonds4

About 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol

1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (PubChem CID 67250637) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
PubChem CID67250637
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1
InChIInChI=1S/C21H23FN4O2S/c1-12-7-14(9-15(8-12)26-20-24-10-17(22)13(2)25-20)18-11-23-19(29-18)21(28)5-3-16(27)4-6-21/h7-11,16,27-28H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyXHGRRANBDRFWEX-UHFFFAOYSA-N
XLogP4.22
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (CID 67250637) is 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is Cc1cc(Nc2ncc(F)c(C)n2)cc(-c2cnc(C3(O)CCC(O)CC3)s2)c1.
What is the InChIKey of 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The InChIKey is XHGRRANBDRFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-12-7-14(9-15(8-12)26-20-24-10-17(22)13(2)25-20)18-11-23-19(29-18)21(28)5-3-16(27)4-6-21/h7-11,16,27-28H,3-6H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol has a molecular weight of 414.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 67250637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).