methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate

C17H19N5O2S2 — CID 23294046

IUPACmethyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cnc(C(C)Sc3nc(N)cc(SC)n3)cc12
InChIInChI=1S/C17H19N5O2S2/c1-9(26-17-20-14(18)6-15(21-17)25-4)12-5-10-11(16(23)24-3)8-22(2)13(10)7-19-12/h5-9H,1-4H3,(H2,18,20,21)
InChIKeyMVLJQHLORSXNST-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.31
Rot. Bonds5

About methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate

methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 23294046) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID23294046
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Namemethyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cnc(C(C)Sc3nc(N)cc(SC)n3)cc12
InChIInChI=1S/C17H19N5O2S2/c1-9(26-17-20-14(18)6-15(21-17)25-4)12-5-10-11(16(23)24-3)8-22(2)13(10)7-19-12/h5-9H,1-4H3,(H2,18,20,21)
InChIKeyMVLJQHLORSXNST-UHFFFAOYSA-N
XLogP3.31
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate (CID 23294046) is methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate is COC(=O)c1cn(C)c2cnc(C(C)Sc3nc(N)cc(SC)n3)cc12.
What is the InChIKey of methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is MVLJQHLORSXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-9(26-17-20-14(18)6-15(21-17)25-4)12-5-10-11(16(23)24-3)8-22(2)13(10)7-19-12/h5-9H,1-4H3,(H2,18,20,21).
What are the key properties of methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate?
methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 389.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylethyl]-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23294046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).