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

C18H20FN5O2 — CID 78054126

IUPAC3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C18H20FN5O2/c1-18(2,3)13(7-15(25)26)23-14-4-5-20-17(24-14)12-9-22-16-11(12)6-10(19)8-21-16/h4-6,8-9,13H,7H2,1-3H3,(H,21,22)(H,25,26)(H,20,23,24)
InChIKeyYRKANBGKXUPXIC-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.46
Rot. Bonds5

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

3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 78054126) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID78054126
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C18H20FN5O2/c1-18(2,3)13(7-15(25)26)23-14-4-5-20-17(24-14)12-9-22-16-11(12)6-10(19)8-21-16/h4-6,8-9,13H,7H2,1-3H3,(H,21,22)(H,25,26)(H,20,23,24)
InChIKeyYRKANBGKXUPXIC-UHFFFAOYSA-N
XLogP3.46
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 78054126) is 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is YRKANBGKXUPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-18(2,3)13(7-15(25)26)23-14-4-5-20-17(24-14)12-9-22-16-11(12)6-10(19)8-21-16/h4-6,8-9,13H,7H2,1-3H3,(H,21,22)(H,25,26)(H,20,23,24).
What are the key properties of 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 357.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 78054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).