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

C21H20ClFN6O3 — CID 146458962

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)12(7-14(30)31)26-19-15(23)17(11-5-4-6-32-11)28-18(29-19)10-8-24-20-16(10)27-13(22)9-25-20/h4-6,8-9,12H,7H2,1-3H3,(H,24,25)(H,30,31)(H,26,28,29)
InChIKeyUADZTFDSNAFXOF-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.77
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]-4,4-dimethylpentanoic acid

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 146458962) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 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]-4,4-dimethylpentanoic 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]-4,4-dimethylpentanoic acid
PubChem CID146458962
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)12(7-14(30)31)26-19-15(23)17(11-5-4-6-32-11)28-18(29-19)10-8-24-20-16(10)27-13(22)9-25-20/h4-6,8-9,12H,7H2,1-3H3,(H,24,25)(H,30,31)(H,26,28,29)
InChIKeyUADZTFDSNAFXOF-UHFFFAOYSA-N
XLogP4.77
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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]-4,4-dimethylpentanoic 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]-4,4-dimethylpentanoic acid (CID 146458962) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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]-4,4-dimethylpentanoic 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]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1nc(-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]-4,4-dimethylpentanoic acid?
The InChIKey is UADZTFDSNAFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-21(2,3)12(7-14(30)31)26-19-15(23)17(11-5-4-6-32-11)28-18(29-19)10-8-24-20-16(10)27-13(22)9-25-20/h4-6,8-9,12H,7H2,1-3H3,(H,24,25)(H,30,31)(H,26,28,29).
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]-4,4-dimethylpentanoic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 458.88 g/mol, XLogP of 4.77, 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]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 146458962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).