2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione

C14H8N4O2 — CID 10355426

IUPAC2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ncnc2[nH]ccc12
InChIInChI=1S/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17)
InChIKeyYSYAPIRTBKWOCS-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.76
Rot. Bonds1

About 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione

2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione (PubChem CID 10355426) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione
PubChem CID10355426
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ncnc2[nH]ccc12
InChIInChI=1S/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17)
InChIKeyYSYAPIRTBKWOCS-UHFFFAOYSA-N
XLogP1.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione (CID 10355426) is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ncnc2[nH]ccc12.
What is the InChIKey of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione?
The InChIKey is YSYAPIRTBKWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c19-13-8-3-1-2-4-9(8)14(20)18(13)12-10-5-6-15-11(10)16-7-17-12/h1-7H,(H,15,16,17).
What are the key properties of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione?
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione has a molecular weight of 264.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 10355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).