(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol

C28H33FN6O6S — CID 174428752

About (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol

(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol (PubChem CID 174428752) has the molecular formula C28H33FN6O6S and a molecular weight of 600.67 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol.

Molecular Properties

• Compound Name: (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
• PubChem CID: 174428752
• Molecular Formula: C28H33FN6O6S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.22
• IUPAC Name: (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
• SMILES: C=CCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1)C(=O)O.Oc1ccccc1
• InChI: InChI=1S/C22H27FN6O5S.C6H6O/c1-2-12-35(33,34)28-18(21(31)32)14-26-20(30)15-4-5-19(17(23)13-15)29-10-6-16(7-11-29)27-22-24-8-3-9-25-22;7-6-4-2-1-3-5-6/h2-5,8-9,13,16,18,28H,1,6-7,10-12,14H2,(H,26,30)(H,31,32)(H,24,25,27);1-5,7H/t18-;/m0./s1
• InChIKey: NNTJYWZCJCLHFY-FERBBOLQSA-N
• XLogP: 2.38
• TPSA: 173.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol?

The IUPAC name of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol (CID 174428752) is (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol.

What is the SMILES notation for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol?

The canonical SMILES for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol is C=CCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1)C(=O)O.Oc1ccccc1.

What is the InChIKey of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol?

The InChIKey is NNTJYWZCJCLHFY-FERBBOLQSA-N. The full InChI is InChI=1S/C22H27FN6O5S.C6H6O/c1-2-12-35(33,34)28-18(21(31)32)14-26-20(30)15-4-5-19(17(23)13-15)29-10-6-16(7-11-29)27-22-24-8-3-9-25-22;7-6-4-2-1-3-5-6/h2-5,8-9,13,16,18,28H,1,6-7,10-12,14H2,(H,26,30)(H,31,32)(H,24,25,27);1-5,7H/t18-;/m0./s1.

What are the key properties of (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol?

(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol has a molecular weight of 600.67 g/mol, XLogP of 2.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol is sourced from PubChem (CID 174428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).