methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate

C27H26N4O4S — CID 150493068

IUPACmethyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-20(27(32)35-2)24-7-5-6-22(14-24)18-31(36(33,34)26-8-3-4-13-30-26)17-21-9-11-23(12-10-21)25-15-28-19-29-16-25/h3-16,19-20H,17-18H2,1-2H3
InChIKeyHWEVSBODJQRJSA-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.21
Rot. Bonds9

About methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate

methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate (PubChem CID 150493068) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
PubChem CID150493068
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Namemethyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-20(27(32)35-2)24-7-5-6-22(14-24)18-31(36(33,34)26-8-3-4-13-30-26)17-21-9-11-23(12-10-21)25-15-28-19-29-16-25/h3-16,19-20H,17-18H2,1-2H3
InChIKeyHWEVSBODJQRJSA-UHFFFAOYSA-N
XLogP4.21
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-[[(4-pyridin-3-ylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoate
CID 54361077
hepta-1,3,5-triyne;3-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 158726369
N-benzyl-N-pyridin-2-ylsulfonylacetamide
CID 102301715
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
2-[[6-[[[4-(4-prop-1-ynylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118689913
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118690010
2-[[6-[[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 86295737
12-phenyl-2-[[6-[[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]dodecanoic acid;hydrochloride
CID 70655044
methyl 2-[3-[(1-aminocyclopropyl)methyl]phenyl]propanoate
CID 115039579
methyl 3-[3-[[(4-pyrazin-2-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenyl]propanoate
CID 54252944
methyl (2S)-2-(pyridin-2-ylsulfonylamino)pent-4-enoate
CID 15431612
2-[(3-ethoxyphenyl)methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]ethanol
CID 46992581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate (CID 150493068) is methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate is COC(=O)C(C)c1cccc(CN(Cc2ccc(-c3cncnc3)cc2)S(=O)(=O)c2ccccn2)c1.
What is the InChIKey of methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
The InChIKey is HWEVSBODJQRJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-20(27(32)35-2)24-7-5-6-22(14-24)18-31(36(33,34)26-8-3-4-13-30-26)17-21-9-11-23(12-10-21)25-15-28-19-29-16-25/h3-16,19-20H,17-18H2,1-2H3.
What are the key properties of methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate?
methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate has a molecular weight of 502.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[pyridin-2-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 150493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).