(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C26H22FN3O3 — CID 10456086

IUPAC(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-21-14-20(11-12-24(21)33-16-19-9-5-2-6-10-19)22-15-25(29-17-28-22)30-23(26(31)32)13-18-7-3-1-4-8-18/h1-12,14-15,17,23H,13,16H2,(H,31,32)(H,28,29,30)/t23-/m0/s1
InChIKeyPDSGMAQAFXECJJ-QHCPKHFHSA-N
MW443.48 g/mol
LogP4.97
Rot. Bonds9

About (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 10456086) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID10456086
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-21-14-20(11-12-24(21)33-16-19-9-5-2-6-10-19)22-15-25(29-17-28-22)30-23(26(31)32)13-18-7-3-1-4-8-18/h1-12,14-15,17,23H,13,16H2,(H,31,32)(H,28,29,30)/t23-/m0/s1
InChIKeyPDSGMAQAFXECJJ-QHCPKHFHSA-N
XLogP4.97
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 10456086) is (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ncn1.
What is the InChIKey of (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is PDSGMAQAFXECJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-21-14-20(11-12-24(21)33-16-19-9-5-2-6-10-19)22-15-25(29-17-28-22)30-23(26(31)32)13-18-7-3-1-4-8-18/h1-12,14-15,17,23H,13,16H2,(H,31,32)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10456086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).