3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

C26H24N4O4S — CID 18376143

IUPAC3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H24N4O4S/c31-25(32)12-9-20-4-1-5-22(16-20)19-30(35(33,34)24-6-2-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-3-15-29-26/h1-8,10-11,13-17H,9,12,18-19H2,(H,31,32)
InChIKeyLTIPWGBJIBEESL-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.95
Rot. Bonds10

About 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 18376143) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
PubChem CID18376143
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H24N4O4S/c31-25(32)12-9-20-4-1-5-22(16-20)19-30(35(33,34)24-6-2-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-3-15-29-26/h1-8,10-11,13-17H,9,12,18-19H2,(H,31,32)
InChIKeyLTIPWGBJIBEESL-UHFFFAOYSA-N
XLogP3.95
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (CID 18376143) is 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is LTIPWGBJIBEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-25(32)12-9-20-4-1-5-22(16-20)19-30(35(33,34)24-6-2-13-27-17-24)18-21-7-10-23(11-8-21)26-28-14-3-15-29-26/h1-8,10-11,13-17H,9,12,18-19H2,(H,31,32).
What are the key properties of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 488.57 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).