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

C28H28FN5O3 — CID 72703028

IUPAC2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-17-11-20(33-27-30-14-24(29)18(2)32-27)13-21(12-17)34-15-25(31-16-34)28(37)9-7-19(8-10-28)22-5-3-4-6-23(22)26(35)36/h3-6,11-16,19,37H,7-10H2,1-2H3,(H,35,36)(H,30,32,33)
InChIKeyHKWZJCGEUAQQBE-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.41
Rot. Bonds6

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

2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid (PubChem CID 72703028) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
PubChem CID72703028
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
SMILESCc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H28FN5O3/c1-17-11-20(33-27-30-14-24(29)18(2)32-27)13-21(12-17)34-15-25(31-16-34)28(37)9-7-19(8-10-28)22-5-3-4-6-23(22)26(35)36/h3-6,11-16,19,37H,7-10H2,1-2H3,(H,35,36)(H,30,32,33)
InChIKeyHKWZJCGEUAQQBE-UHFFFAOYSA-N
XLogP5.41
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid?
The IUPAC name of 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid (CID 72703028) is 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid.
What is the SMILES notation for 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid?
The canonical SMILES for 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid is Cc1cc(Nc2ncc(F)c(C)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1.
What is the InChIKey of 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid?
The InChIKey is HKWZJCGEUAQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-17-11-20(33-27-30-14-24(29)18(2)32-27)13-21(12-17)34-15-25(31-16-34)28(37)9-7-19(8-10-28)22-5-3-4-6-23(22)26(35)36/h3-6,11-16,19,37H,7-10H2,1-2H3,(H,35,36)(H,30,32,33).
What are the key properties of 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid?
2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid is sourced from PubChem (CID 72703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).