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

C22H26N6O2S — CID 127036439

IUPAC3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(NC2CCN(Cc3ccccc3)CC2)cc(-c2nccs2)n1
InChIInChI=1S/C22H26N6O2S/c29-20(30)6-9-24-22-26-18(21-23-10-13-31-21)14-19(27-22)25-17-7-11-28(12-8-17)15-16-4-2-1-3-5-16/h1-5,10,13-14,17H,6-9,11-12,15H2,(H,29,30)(H2,24,25,26,27)
InChIKeyNZWYAKCFAFHJJL-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.56
Rot. Bonds9

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

3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127036439) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127036439
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(NC2CCN(Cc3ccccc3)CC2)cc(-c2nccs2)n1
InChIInChI=1S/C22H26N6O2S/c29-20(30)6-9-24-22-26-18(21-23-10-13-31-21)14-19(27-22)25-17-7-11-28(12-8-17)15-16-4-2-1-3-5-16/h1-5,10,13-14,17H,6-9,11-12,15H2,(H,29,30)(H2,24,25,26,27)
InChIKeyNZWYAKCFAFHJJL-UHFFFAOYSA-N
XLogP3.56
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
4-(Benzylthio)-2-(methylthio)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854432
(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497939
[4-[2-[[6-(4-Ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea
CID 155544890
4-[[4-[(4-Phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 44529598
N-methyl-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56905752
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-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127035152
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127036439) is 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(NC2CCN(Cc3ccccc3)CC2)cc(-c2nccs2)n1.
What is the InChIKey of 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is NZWYAKCFAFHJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-20(30)6-9-24-22-26-18(21-23-10-13-31-21)14-19(27-22)25-17-7-11-28(12-8-17)15-16-4-2-1-3-5-16/h1-5,10,13-14,17H,6-9,11-12,15H2,(H,29,30)(H2,24,25,26,27).
What are the key properties of 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 438.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127036439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).