3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid

C24H24FN7O2 — CID 127037028

IUPAC3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C24H24FN7O2/c25-18-5-7-19(8-6-18)30-11-13-31(14-12-30)21-15-22(28-24(27-21)26-10-9-23(33)34)32-16-17-3-1-2-4-20(17)29-32/h1-8,15-16H,9-14H2,(H,33,34)(H,26,27,28)
InChIKeyGLJXHYDYHKCRRM-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.17
Rot. Bonds7

About 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid (PubChem CID 127037028) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
PubChem CID127037028
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C24H24FN7O2/c25-18-5-7-19(8-6-18)30-11-13-31(14-12-30)21-15-22(28-24(27-21)26-10-9-23(33)34)32-16-17-3-1-2-4-20(17)29-32/h1-8,15-16H,9-14H2,(H,33,34)(H,26,27,28)
InChIKeyGLJXHYDYHKCRRM-UHFFFAOYSA-N
XLogP3.17
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid (CID 127037028) is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cc3ccccc3n2)n1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The InChIKey is GLJXHYDYHKCRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c25-18-5-7-19(8-6-18)30-11-13-31(14-12-30)21-15-22(28-24(27-21)26-10-9-23(33)34)32-16-17-3-1-2-4-20(17)29-32/h1-8,15-16H,9-14H2,(H,33,34)(H,26,27,28).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid has a molecular weight of 461.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127037028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).