2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid

C8H7ClN4O2 — CID 156876954

IUPAC2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
SMILESNc1nc(Cl)nc2c1ccn2CC(=O)O
InChIInChI=1S/C8H7ClN4O2/c9-8-11-6(10)4-1-2-13(3-5(14)15)7(4)12-8/h1-2H,3H2,(H,14,15)(H2,10,11,12)
InChIKeyXTNBPHZARBGZOZ-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.75
Rot. Bonds2

About 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid

2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid (PubChem CID 156876954) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
PubChem CID156876954
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Name2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
SMILESNc1nc(Cl)nc2c1ccn2CC(=O)O
InChIInChI=1S/C8H7ClN4O2/c9-8-11-6(10)4-1-2-13(3-5(14)15)7(4)12-8/h1-2H,3H2,(H,14,15)(H2,10,11,12)
InChIKeyXTNBPHZARBGZOZ-UHFFFAOYSA-N
XLogP0.75
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The IUPAC name of 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid (CID 156876954) is 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid.
What is the SMILES notation for 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The canonical SMILES for 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid is Nc1nc(Cl)nc2c1ccn2CC(=O)O.
What is the InChIKey of 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
The InChIKey is XTNBPHZARBGZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c9-8-11-6(10)4-1-2-13(3-5(14)15)7(4)12-8/h1-2H,3H2,(H,14,15)(H2,10,11,12).
What are the key properties of 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid?
2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid has a molecular weight of 226.62 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid is sourced from PubChem (CID 156876954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).