(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C22H22FN5O3 — CID 129215993

IUPAC(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C22H22FN5O3/c1-22(2,3)17(9-19(29)30)27-18-8-15(16-5-4-6-31-16)26-21(28-18)14-11-25-20-13(14)7-12(23)10-24-20/h4-8,10-11,17H,9H2,1-3H3,(H,24,25)(H,29,30)(H,26,27,28)/t17-/m1/s1
InChIKeyYNPQZXDXIGHAED-QGZVFWFLSA-N
MW423.45 g/mol
LogP4.72
Rot. Bonds6

About (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 129215993) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID129215993
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C22H22FN5O3/c1-22(2,3)17(9-19(29)30)27-18-8-15(16-5-4-6-31-16)26-21(28-18)14-11-25-20-13(14)7-12(23)10-24-20/h4-8,10-11,17H,9H2,1-3H3,(H,24,25)(H,29,30)(H,26,27,28)/t17-/m1/s1
InChIKeyYNPQZXDXIGHAED-QGZVFWFLSA-N
XLogP4.72
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-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 (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 129215993) is (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Nc1cc(-c2ccco2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is YNPQZXDXIGHAED-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-22(2,3)17(9-19(29)30)27-18-8-15(16-5-4-6-31-16)26-21(28-18)14-11-25-20-13(14)7-12(23)10-24-20/h4-8,10-11,17H,9H2,1-3H3,(H,24,25)(H,29,30)(H,26,27,28)/t17-/m1/s1.
What are the key properties of (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 423.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 129215993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).