3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

C26H24N4O4S — CID 18376209

IUPAC3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H24N4O4S/c31-26(32)11-8-20-3-1-4-22(13-20)18-30(35(33,34)25-5-2-12-27-16-25)17-21-6-9-23(10-7-21)24-14-28-19-29-15-24/h1-7,9-10,12-16,19H,8,11,17-18H2,(H,31,32)
InChIKeyDZNGYUUHXIQIGF-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.95
Rot. Bonds10

About 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid

3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (PubChem CID 18376209) 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-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
PubChem CID18376209
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H24N4O4S/c31-26(32)11-8-20-3-1-4-22(13-20)18-30(35(33,34)25-5-2-12-27-16-25)17-21-6-9-23(10-7-21)24-14-28-19-29-15-24/h1-7,9-10,12-16,19H,8,11,17-18H2,(H,31,32)
InChIKeyDZNGYUUHXIQIGF-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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Related Compounds

2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
CID 10140611
hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 158726369
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
CID 10206935
methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
CID 54361077
N-[(3-hydroxyphenyl)methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 54464401
CID 66921358
CID 66921358
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
CID 177380872
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
CID 155521506
3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid
CID 18376110
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 141072849

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid (CID 18376209) is 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is DZNGYUUHXIQIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-26(32)11-8-20-3-1-4-22(13-20)18-30(35(33,34)25-5-2-12-27-16-25)17-21-6-9-23(10-7-21)24-14-28-19-29-15-24/h1-7,9-10,12-16,19H,8,11,17-18H2,(H,31,32).
What are the key properties of 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid?
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-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-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).