3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid

C31H28N6O3 — CID 135331282

IUPAC3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
SMILESCc1cn(-c2cc(CCC(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIInChI=1S/C31H28N6O3/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37/h3-8,10,12-19H,9,11H2,1-2H3,(H,34,40)(H,38,39)(H,32,35,36)
InChIKeyWAMCWDPKWNPMHS-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.96
Rot. Bonds9

About 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid

3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid (PubChem CID 135331282) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
PubChem CID135331282
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
SMILESCc1cn(-c2cc(CCC(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIInChI=1S/C31H28N6O3/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37/h3-8,10,12-19H,9,11H2,1-2H3,(H,34,40)(H,38,39)(H,32,35,36)
InChIKeyWAMCWDPKWNPMHS-UHFFFAOYSA-N
XLogP5.96
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid (CID 135331282) is 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid is Cc1cn(-c2cc(CCC(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.
What is the InChIKey of 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid?
The InChIKey is WAMCWDPKWNPMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-20-8-10-24(16-28(20)36-31-32-13-12-27(35-31)23-6-4-3-5-7-23)30(40)34-25-14-22(9-11-29(38)39)15-26(17-25)37-18-21(2)33-19-37/h3-8,10,12-19H,9,11H2,1-2H3,(H,34,40)(H,38,39)(H,32,35,36).
What are the key properties of 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid?
3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 135331282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).