3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C22H25N5O2S — CID 127026032

IUPAC3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1ccccc1C1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1
InChIInChI=1S/C22H25N5O2S/c1-15-4-2-3-5-17(15)16-7-11-27(12-8-16)19-14-18(21-23-10-13-30-21)25-22(26-19)24-9-6-20(28)29/h2-5,10,13-14,16H,6-9,11-12H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyVIEUBGBQRAFCJB-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.18
Rot. Bonds7

About 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127026032) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127026032
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1ccccc1C1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1
InChIInChI=1S/C22H25N5O2S/c1-15-4-2-3-5-17(15)16-7-11-27(12-8-16)19-14-18(21-23-10-13-30-21)25-22(26-19)24-9-6-20(28)29/h2-5,10,13-14,16H,6-9,11-12H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyVIEUBGBQRAFCJB-UHFFFAOYSA-N
XLogP4.18
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
4-(Benzylthio)-2-(methylthio)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854432
1-(2-(2-(2-(Dimethylamino)ethylamino)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-4-yl)benzyl)-3-methylurea
CID 52949802
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139711
1-[(2-propylpyrimidin-5-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24817517
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
3-[[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029209
3-[[4-(4-Pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029210
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127037632
N-[4-[2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]acetamide
CID 155536511
4-[(5-{3-Methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl}-1,3-thiazol-2-yl)methyl]cyclohexanecarboxylic acid
CID 70982808
1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
CID 24791655

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127026032) is 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is Cc1ccccc1C1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1.
What is the InChIKey of 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is VIEUBGBQRAFCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-4-2-3-5-17(15)16-7-11-27(12-8-16)19-14-18(21-23-10-13-30-21)25-22(26-19)24-9-6-20(28)29/h2-5,10,13-14,16H,6-9,11-12H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 423.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127026032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).