2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C13H12ClFN4O2 — CID 167874368

IUPAC2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NC34CC(F)(C3)C4)nc(Cl)nc21
InChIInChI=1S/C13H12ClFN4O2/c14-11-16-9(18-13-4-12(15,5-13)6-13)7-1-2-19(3-8(20)21)10(7)17-11/h1-2H,3-6H2,(H,20,21)(H,16,17,18)
InChIKeyMSTDROCZOLYHMT-UHFFFAOYSA-N
MW310.72 g/mol
LogP2.23
Rot. Bonds4

About 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 167874368) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID167874368
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NC34CC(F)(C3)C4)nc(Cl)nc21
InChIInChI=1S/C13H12ClFN4O2/c14-11-16-9(18-13-4-12(15,5-13)6-13)7-1-2-19(3-8(20)21)10(7)17-11/h1-2H,3-6H2,(H,20,21)(H,16,17,18)
InChIKeyMSTDROCZOLYHMT-UHFFFAOYSA-N
XLogP2.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 167874368) is 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1ccc2c(NC34CC(F)(C3)C4)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is MSTDROCZOLYHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c14-11-16-9(18-13-4-12(15,5-13)6-13)7-1-2-19(3-8(20)21)10(7)17-11/h1-2H,3-6H2,(H,20,21)(H,16,17,18).
What are the key properties of 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 310.72 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 167874368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).