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

C21H23N5O2S — CID 127027279

IUPAC3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C21H23N5O2S/c27-19(28)6-9-23-21-24-17(20-22-10-13-29-20)14-18(25-21)26-11-7-16(8-12-26)15-4-2-1-3-5-15/h1-5,10,13-14,16H,6-9,11-12H2,(H,27,28)(H,23,24,25)
InChIKeyRDYSIDMMANLOPA-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.87
Rot. Bonds7

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

3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127027279) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127027279
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C21H23N5O2S/c27-19(28)6-9-23-21-24-17(20-22-10-13-29-20)14-18(25-21)26-11-7-16(8-12-26)15-4-2-1-3-5-15/h1-5,10,13-14,16H,6-9,11-12H2,(H,27,28)(H,23,24,25)
InChIKeyRDYSIDMMANLOPA-UHFFFAOYSA-N
XLogP3.87
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127027279) is 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(c3ccccc3)CC2)n1.
What is the InChIKey of 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is RDYSIDMMANLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-19(28)6-9-23-21-24-17(20-22-10-13-29-20)14-18(25-21)26-11-7-16(8-12-26)15-4-2-1-3-5-15/h1-5,10,13-14,16H,6-9,11-12H2,(H,27,28)(H,23,24,25).
What are the key properties of 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 409.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127027279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).