methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

C17H14FN5O2 — CID 142462876

IUPACmethyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCOC(=O)CCn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21
InChIInChI=1S/C17H14FN5O2/c1-25-15(24)2-3-23-8-14(13-6-19-9-22-17(13)23)12-7-21-16-11(12)4-10(18)5-20-16/h4-9H,2-3H2,1H3,(H,20,21)
InChIKeyCWMPVHPDBGFQMU-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (PubChem CID 142462876) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
PubChem CID142462876
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCOC(=O)CCn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21
InChIInChI=1S/C17H14FN5O2/c1-25-15(24)2-3-23-8-14(13-6-19-9-22-17(13)23)12-7-21-16-11(12)4-10(18)5-20-16/h4-9H,2-3H2,1H3,(H,20,21)
InChIKeyCWMPVHPDBGFQMU-UHFFFAOYSA-N
XLogP2.68
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The IUPAC name of methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (CID 142462876) is methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The canonical SMILES for methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is COC(=O)CCn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21.
What is the InChIKey of methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The InChIKey is CWMPVHPDBGFQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-25-15(24)2-3-23-8-14(13-6-19-9-22-17(13)23)12-7-21-16-11(12)4-10(18)5-20-16/h4-9H,2-3H2,1H3,(H,20,21).
What are the key properties of methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate has a molecular weight of 339.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 142462876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).