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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Related Compounds

3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
CID 118092554
4-cyclopropyl-N-(3-iodo-5-methylphenyl)pyrimidin-2-amine
CID 118160856
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;N-phenylpyrimidin-2-amine
CID 67815515
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158182268
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 157087381
4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-3-propan-2-ylpiperazin-2-one
CID 126685772
1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159027786
2-benzamidoacetic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 159103481
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
CID 72709228
3-[4-(benzylamino)-2-methylphenyl]propanoic acid
CID 70074103

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).