5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine

C11H11N3 — CID 141429283

IUPAC5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1cn(C(C)C)c2ncncc12
InChIInChI=1S/C11H11N3/c1-4-9-6-14(8(2)3)11-10(9)5-12-7-13-11/h1,5-8H,2-3H3
InChIKeyNUXMBALLBNPBGK-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.99
Rot. Bonds1

About 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine

5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine (PubChem CID 141429283) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
PubChem CID141429283
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
SMILESC#Cc1cn(C(C)C)c2ncncc12
InChIInChI=1S/C11H11N3/c1-4-9-6-14(8(2)3)11-10(9)5-12-7-13-11/h1,5-8H,2-3H3
InChIKeyNUXMBALLBNPBGK-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine (CID 141429283) is 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine is C#Cc1cn(C(C)C)c2ncncc12.
What is the InChIKey of 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The InChIKey is NUXMBALLBNPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-4-9-6-14(8(2)3)11-10(9)5-12-7-13-11/h1,5-8H,2-3H3.
What are the key properties of 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine has a molecular weight of 185.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141429283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).