3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C18H21N9O2 — CID 127026048

IUPAC3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2nccn2)n1
InChIInChI=1S/C18H21N9O2/c28-17(29)4-6-20-18-23-15(13-16(24-18)27-21-7-8-22-27)26-11-9-25(10-12-26)14-3-1-2-5-19-14/h1-3,5,7-8,13H,4,6,9-12H2,(H,28,29)(H,20,23,24)
InChIKeyWUXKGZDUHSQLHM-UHFFFAOYSA-N
MW395.43 g/mol
LogP0.67
Rot. Bonds7

About 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127026048) has the molecular formula C18H21N9O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127026048
Molecular FormulaC18H21N9O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2nccn2)n1
InChIInChI=1S/C18H21N9O2/c28-17(29)4-6-20-18-23-15(13-16(24-18)27-21-7-8-22-27)26-11-9-25(10-12-26)14-3-1-2-5-19-14/h1-3,5,7-8,13H,4,6,9-12H2,(H,28,29)(H,20,23,24)
InChIKeyWUXKGZDUHSQLHM-UHFFFAOYSA-N
XLogP0.67
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127026048) is 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2nccn2)n1.
What is the InChIKey of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is WUXKGZDUHSQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O2/c28-17(29)4-6-20-18-23-15(13-16(24-18)27-21-7-8-22-27)26-11-9-25(10-12-26)14-3-1-2-5-19-14/h1-3,5,7-8,13H,4,6,9-12H2,(H,28,29)(H,20,23,24).
What are the key properties of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 395.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(triazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127026048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).