4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid

C27H31N3O3 — CID 73295144

IUPAC4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-17-14-21(16-24(15-17)30-26-28-13-12-18(2)29-26)19-4-8-22(9-5-19)27(3,33)23-10-6-20(7-11-23)25(31)32/h4-5,8-9,12-16,20,23,33H,6-7,10-11H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyFZTWDMBZHGQKFT-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.60
Rot. Bonds6

About 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid

4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 73295144) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID73295144
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C27H31N3O3/c1-17-14-21(16-24(15-17)30-26-28-13-12-18(2)29-26)19-4-8-22(9-5-19)27(3,33)23-10-6-20(7-11-23)25(31)32/h4-5,8-9,12-16,20,23,33H,6-7,10-11H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyFZTWDMBZHGQKFT-UHFFFAOYSA-N
XLogP5.60
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid (CID 73295144) is 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FZTWDMBZHGQKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-14-21(16-24(15-17)30-26-28-13-12-18(2)29-26)19-4-8-22(9-5-19)27(3,33)23-10-6-20(7-11-23)25(31)32/h4-5,8-9,12-16,20,23,33H,6-7,10-11H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73295144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).