2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C25H21FN4O4S — CID 58629155

IUPAC2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncn1
InChIInChI=1S/C25H21FN4O4S/c26-19-8-12-21(13-9-19)35(33,34)30-20-10-6-18(7-11-20)22-15-24(28-16-27-22)29-23(25(31)32)14-17-4-2-1-3-5-17/h1-13,15-16,23,30H,14H2,(H,31,32)(H,27,28,29)
InChIKeyWAJRSCGKPPTSLX-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.19
Rot. Bonds9

About 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 58629155) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID58629155
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncn1
InChIInChI=1S/C25H21FN4O4S/c26-19-8-12-21(13-9-19)35(33,34)30-20-10-6-18(7-11-20)22-15-24(28-16-27-22)29-23(25(31)32)14-17-4-2-1-3-5-17/h1-13,15-16,23,30H,14H2,(H,31,32)(H,27,28,29)
InChIKeyWAJRSCGKPPTSLX-UHFFFAOYSA-N
XLogP4.19
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
2-[[6-[4-(2-phenylethoxy)phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629336
methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide
CID 133214801
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 58629155) is 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ncn1.
What is the InChIKey of 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is WAJRSCGKPPTSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c26-19-8-12-21(13-9-19)35(33,34)30-20-10-6-18(7-11-20)22-15-24(28-16-27-22)29-23(25(31)32)14-17-4-2-1-3-5-17/h1-13,15-16,23,30H,14H2,(H,31,32)(H,27,28,29).
What are the key properties of 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58629155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).