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

C25H22N4O4S — CID 10162491

IUPAC2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C25H22N4O4S/c30-24(31)15-20-4-1-5-21(14-20)18-29(34(32,33)23-6-2-11-26-16-23)17-19-7-9-22(10-8-19)25-27-12-3-13-28-25/h1-14,16H,15,17-18H2,(H,30,31)
InChIKeyNZAGZOZTESLWDT-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.56
Rot. Bonds9

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

2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid (PubChem CID 10162491) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid
PubChem CID10162491
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C25H22N4O4S/c30-24(31)15-20-4-1-5-21(14-20)18-29(34(32,33)23-6-2-11-26-16-23)17-19-7-9-22(10-8-19)25-27-12-3-13-28-25/h1-14,16H,15,17-18H2,(H,30,31)
InChIKeyNZAGZOZTESLWDT-UHFFFAOYSA-N
XLogP3.56
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid (CID 10162491) is 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid?
The InChIKey is NZAGZOZTESLWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c30-24(31)15-20-4-1-5-21(14-20)18-29(34(32,33)23-6-2-11-26-16-23)17-19-7-9-22(10-8-19)25-27-12-3-13-28-25/h1-14,16H,15,17-18H2,(H,30,31).
What are the key properties of 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid?
2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid has a molecular weight of 474.54 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 10162491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).