3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid

C17H12ClFN6O3 — CID 135136924

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C17H12ClFN6O3/c18-10-7-22-17-13(23-10)8(6-21-17)15-24-14(9-2-1-5-28-9)12(19)16(25-15)20-4-3-11(26)27/h1-2,5-7H,3-4H2,(H,21,22)(H,26,27)(H,20,24,25)
InChIKeyRNMYSGZKLIGSGE-UHFFFAOYSA-N
MW402.77 g/mol
LogP3.35
Rot. Bonds6

About 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 135136924) has the molecular formula C17H12ClFN6O3 and a molecular weight of 402.77 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID135136924
Molecular FormulaC17H12ClFN6O3
Molecular Weight402.77 g/mol
Exact Mass402.06
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C17H12ClFN6O3/c18-10-7-22-17-13(23-10)8(6-21-17)15-24-14(9-2-1-5-28-9)12(19)16(25-15)20-4-3-11(26)27/h1-2,5-7H,3-4H2,(H,21,22)(H,26,27)(H,20,24,25)
InChIKeyRNMYSGZKLIGSGE-UHFFFAOYSA-N
XLogP3.35
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid (CID 135136924) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F.
What is the InChIKey of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is RNMYSGZKLIGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O3/c18-10-7-22-17-13(23-10)8(6-21-17)15-24-14(9-2-1-5-28-9)12(19)16(25-15)20-4-3-11(26)27/h1-2,5-7H,3-4H2,(H,21,22)(H,26,27)(H,20,24,25).
What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 402.77 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 135136924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).