tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate

C29H30N4O5S — CID 54239766

IUPACtert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)38-27(34)21-37-25-9-6-8-23(18-25)20-33(39(35,36)26-10-4-5-15-30-26)19-22-11-13-24(14-12-22)28-31-16-7-17-32-28/h4-18H,19-21H2,1-3H3
InChIKeyQPEBHYQPYSOIPG-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.65
Rot. Bonds10

About tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate (PubChem CID 54239766) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate
PubChem CID54239766
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Nametert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)38-27(34)21-37-25-9-6-8-23(18-25)20-33(39(35,36)26-10-4-5-15-30-26)19-22-11-13-24(14-12-22)28-31-16-7-17-32-28/h4-18H,19-21H2,1-3H3
InChIKeyQPEBHYQPYSOIPG-UHFFFAOYSA-N
XLogP4.65
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate (CID 54239766) is tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2ccccn2)c1.
What is the InChIKey of tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
The InChIKey is QPEBHYQPYSOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-29(2,3)38-27(34)21-37-25-9-6-8-23(18-25)20-33(39(35,36)26-10-4-5-15-30-26)19-22-11-13-24(14-12-22)28-31-16-7-17-32-28/h4-18H,19-21H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate has a molecular weight of 546.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-2-ylphenyl)methyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 54239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).