3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid

C23H23N3O2 — CID 90041986

IUPAC3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(-c2cccc(Nc3nccc(C4CC4)n3)c2)ccc1CCC(=O)O
InChIInChI=1S/C23H23N3O2/c1-15-13-19(8-5-16(15)9-10-22(27)28)18-3-2-4-20(14-18)25-23-24-12-11-21(26-23)17-6-7-17/h2-5,8,11-14,17H,6-7,9-10H2,1H3,(H,27,28)(H,24,25,26)
InChIKeySSTDBYJGQXTQBL-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.09
Rot. Bonds7

About 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid

3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid (PubChem CID 90041986) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid
PubChem CID90041986
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(-c2cccc(Nc3nccc(C4CC4)n3)c2)ccc1CCC(=O)O
InChIInChI=1S/C23H23N3O2/c1-15-13-19(8-5-16(15)9-10-22(27)28)18-3-2-4-20(14-18)25-23-24-12-11-21(26-23)17-6-7-17/h2-5,8,11-14,17H,6-7,9-10H2,1H3,(H,27,28)(H,24,25,26)
InChIKeySSTDBYJGQXTQBL-UHFFFAOYSA-N
XLogP5.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid (CID 90041986) is 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid is Cc1cc(-c2cccc(Nc3nccc(C4CC4)n3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid?
The InChIKey is SSTDBYJGQXTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15-13-19(8-5-16(15)9-10-22(27)28)18-3-2-4-20(14-18)25-23-24-12-11-21(26-23)17-6-7-17/h2-5,8,11-14,17H,6-7,9-10H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid?
3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid has a molecular weight of 373.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 90041986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).