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

C20H21FN6O2S — CID 127029209

IUPAC3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25)
InChIKeyYKNWQDMQUXWMCX-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.95
Rot. Bonds7

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

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127029209) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127029209
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25)
InChIKeyYKNWQDMQUXWMCX-UHFFFAOYSA-N
XLogP2.95
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.95
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-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127029209) is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is YKNWQDMQUXWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.95, 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-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127029209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).