methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate

C25H25N5O6S — CID 177025373

IUPACmethyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate
SMILESCCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)OC)c4)cn3)c2)c1C
InChIInChI=1S/C25H25N5O6S/c1-4-30-16(2)23(14-28-30)37(33,34)29-19-7-5-6-18(10-19)24-26-12-17(13-27-24)15-36-20-8-9-22(31)21(11-20)25(32)35-3/h5-14,29,31H,4,15H2,1-3H3
InChIKeyYNTHEGVPDWPXBY-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.54
Rot. Bonds9

About methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate

methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate (PubChem CID 177025373) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate
PubChem CID177025373
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Namemethyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate
SMILESCCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)OC)c4)cn3)c2)c1C
InChIInChI=1S/C25H25N5O6S/c1-4-30-16(2)23(14-28-30)37(33,34)29-19-7-5-6-18(10-19)24-26-12-17(13-27-24)15-36-20-8-9-22(31)21(11-20)25(32)35-3/h5-14,29,31H,4,15H2,1-3H3
InChIKeyYNTHEGVPDWPXBY-UHFFFAOYSA-N
XLogP3.54
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate (CID 177025373) is methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate is CCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)OC)c4)cn3)c2)c1C.
What is the InChIKey of methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate?
The InChIKey is YNTHEGVPDWPXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-4-30-16(2)23(14-28-30)37(33,34)29-19-7-5-6-18(10-19)24-26-12-17(13-27-24)15-36-20-8-9-22(31)21(11-20)25(32)35-3/h5-14,29,31H,4,15H2,1-3H3.
What are the key properties of methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate?
methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate has a molecular weight of 523.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoate is sourced from PubChem (CID 177025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).