[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

C28H28FN5O3 — CID 118160810

IUPAC[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-18-12-21(33-27-30-15-24(29)19(2)32-27)14-22(13-18)34-16-25(31-17-34)28(36)10-8-23(9-11-28)37-26(35)20-6-4-3-5-7-20/h3-7,12-17,23,36H,8-11H2,1-2H3,(H,30,32,33)
InChIKeyCJUHHJBQHFUKIQ-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.15
Rot. Bonds6

About [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (PubChem CID 118160810) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
PubChem CID118160810
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-18-12-21(33-27-30-15-24(29)19(2)32-27)14-22(13-18)34-16-25(31-17-34)28(36)10-8-23(9-11-28)37-26(35)20-6-4-3-5-7-20/h3-7,12-17,23,36H,8-11H2,1-2H3,(H,30,32,33)
InChIKeyCJUHHJBQHFUKIQ-UHFFFAOYSA-N
XLogP5.15
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The IUPAC name of [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (CID 118160810) is [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.
What is the SMILES notation for [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The canonical SMILES for [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is Cc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The InChIKey is CJUHHJBQHFUKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-18-12-21(33-27-30-15-24(29)19(2)32-27)14-22(13-18)34-16-25(31-17-34)28(36)10-8-23(9-11-28)37-26(35)20-6-4-3-5-7-20/h3-7,12-17,23,36H,8-11H2,1-2H3,(H,30,32,33).
What are the key properties of [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate has a molecular weight of 501.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is sourced from PubChem (CID 118160810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).