(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid

C32H39FN6O2 — CID 142072876

IUPAC(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid
SMILESC=Cc1ccc(-c2ccc(C[C@H](NC3CCCN(c4ncnc(NCCN5CCCC5)c4F)C3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H39FN6O2/c1-2-23-7-11-25(12-8-23)26-13-9-24(10-14-26)20-28(32(40)41)37-27-6-5-18-39(21-27)31-29(33)30(35-22-36-31)34-15-19-38-16-3-4-17-38/h2,7-14,22,27-28,37H,1,3-6,15-21H2,(H,40,41)(H,34,35,36)/t27?,28-/m0/s1
InChIKeyWKNRADIHTOIAJX-CPRJBALCSA-N
MW558.70 g/mol
LogP4.69
Rot. Bonds12

About (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid

(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid (PubChem CID 142072876) has the molecular formula C32H39FN6O2 and a molecular weight of 558.70 g/mol. Its IUPAC name is (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid
PubChem CID142072876
Molecular FormulaC32H39FN6O2
Molecular Weight558.70 g/mol
Exact Mass558.31
IUPAC Name(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid
SMILESC=Cc1ccc(-c2ccc(C[C@H](NC3CCCN(c4ncnc(NCCN5CCCC5)c4F)C3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H39FN6O2/c1-2-23-7-11-25(12-8-23)26-13-9-24(10-14-26)20-28(32(40)41)37-27-6-5-18-39(21-27)31-29(33)30(35-22-36-31)34-15-19-38-16-3-4-17-38/h2,7-14,22,27-28,37H,1,3-6,15-21H2,(H,40,41)(H,34,35,36)/t27?,28-/m0/s1
InChIKeyWKNRADIHTOIAJX-CPRJBALCSA-N
XLogP4.69
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid (CID 142072876) is (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid is C=Cc1ccc(-c2ccc(C[C@H](NC3CCCN(c4ncnc(NCCN5CCCC5)c4F)C3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid?
The InChIKey is WKNRADIHTOIAJX-CPRJBALCSA-N. The full InChI is InChI=1S/C32H39FN6O2/c1-2-23-7-11-25(12-8-23)26-13-9-24(10-14-26)20-28(32(40)41)37-27-6-5-18-39(21-27)31-29(33)30(35-22-36-31)34-15-19-38-16-3-4-17-38/h2,7-14,22,27-28,37H,1,3-6,15-21H2,(H,40,41)(H,34,35,36)/t27?,28-/m0/s1.
What are the key properties of (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid?
(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid has a molecular weight of 558.70 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 142072876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).