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

C27H26N4O4S — CID 54129277

IUPACmethyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H26N4O4S/c1-35-27(32)12-9-21-4-2-5-23(14-21)19-31(36(33,34)26-6-3-13-28-17-26)18-22-7-10-24(11-8-22)25-15-29-20-30-16-25/h2-8,10-11,13-17,20H,9,12,18-19H2,1H3
InChIKeyNTERSEVPVGMIRX-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.04
Rot. Bonds10

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

methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate (PubChem CID 54129277) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
PubChem CID54129277
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Namemethyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C27H26N4O4S/c1-35-27(32)12-9-21-4-2-5-23(14-21)19-31(36(33,34)26-6-3-13-28-17-26)18-22-7-10-24(11-8-22)25-15-29-20-30-16-25/h2-8,10-11,13-17,20H,9,12,18-19H2,1H3
InChIKeyNTERSEVPVGMIRX-UHFFFAOYSA-N
XLogP4.04
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate (CID 54129277) is methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The InChIKey is NTERSEVPVGMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-35-27(32)12-9-21-4-2-5-23(14-21)19-31(36(33,34)26-6-3-13-28-17-26)18-22-7-10-24(11-8-22)25-15-29-20-30-16-25/h2-8,10-11,13-17,20H,9,12,18-19H2,1H3.
What are the key properties of methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate has a molecular weight of 502.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 54129277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).