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

C21H23FN4O3S — CID 67258185

IUPAC1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCC(O)CC4)s3)c2)ncc1F
InChIInChI=1S/C21H23FN4O3S/c1-12-7-13(9-14(8-12)25-20-24-10-16(22)18(26-20)29-2)17-11-23-19(30-17)21(28)5-3-15(27)4-6-21/h7-11,15,27-28H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyLMASHXSPLXUSQK-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.92
Rot. Bonds5

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

1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (PubChem CID 67258185) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
PubChem CID67258185
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCC(O)CC4)s3)c2)ncc1F
InChIInChI=1S/C21H23FN4O3S/c1-12-7-13(9-14(8-12)25-20-24-10-16(22)18(26-20)29-2)17-11-23-19(30-17)21(28)5-3-15(27)4-6-21/h7-11,15,27-28H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyLMASHXSPLXUSQK-UHFFFAOYSA-N
XLogP3.92
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The IUPAC name of 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol (CID 67258185) is 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-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-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is COc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCC(O)CC4)s3)c2)ncc1F.
What is the InChIKey of 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
The InChIKey is LMASHXSPLXUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-12-7-13(9-14(8-12)25-20-24-10-16(22)18(26-20)29-2)17-11-23-19(30-17)21(28)5-3-15(27)4-6-21/h7-11,15,27-28H,3-6H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol?
1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol has a molecular weight of 430.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1,4-diol is sourced from PubChem (CID 67258185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).