methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate

C10H9FN4O2S — CID 143936907

IUPACmethyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cn(SF)c2ncnc(N)c12
InChIInChI=1S/C10H9FN4O2S/c1-17-7(16)3-2-6-4-15(18-11)10-8(6)9(12)13-5-14-10/h2-5H,1H3,(H2,12,13,14)/b3-2-
InChIKeyLLILHLVBGZLJFL-IHWYPQMZSA-N
MW268.27 g/mol
LogP1.58
Rot. Bonds3

About methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate

methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate (PubChem CID 143936907) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
PubChem CID143936907
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Namemethyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cn(SF)c2ncnc(N)c12
InChIInChI=1S/C10H9FN4O2S/c1-17-7(16)3-2-6-4-15(18-11)10-8(6)9(12)13-5-14-10/h2-5H,1H3,(H2,12,13,14)/b3-2-
InChIKeyLLILHLVBGZLJFL-IHWYPQMZSA-N
XLogP1.58
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate (CID 143936907) is methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate is COC(=O)/C=C\c1cn(SF)c2ncnc(N)c12.
What is the InChIKey of methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
The InChIKey is LLILHLVBGZLJFL-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-17-7(16)3-2-6-4-15(18-11)10-8(6)9(12)13-5-14-10/h2-5H,1H3,(H2,12,13,14)/b3-2-.
What are the key properties of methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate?
methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-amino-7-fluorosulfanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 143936907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).