5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C8H6N4 — CID 11217389

IUPAC5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1c[nH]c2ncnc(N)c12
InChIInChI=1S/C8H6N4/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h1,3-4H,(H3,9,10,11,12)
InChIKeyNASVPSCCMRQGPR-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.52
Rot. Bonds

About 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 11217389) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID11217389
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1c[nH]c2ncnc(N)c12
InChIInChI=1S/C8H6N4/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h1,3-4H,(H3,9,10,11,12)
InChIKeyNASVPSCCMRQGPR-UHFFFAOYSA-N
XLogP0.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 11217389) is 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1c[nH]c2ncnc(N)c12.
What is the InChIKey of 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NASVPSCCMRQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-2-5-3-10-8-6(5)7(9)11-4-12-8/h1,3-4H,(H3,9,10,11,12).
What are the key properties of 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 158.16 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11217389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).