5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C10H9ClN4 — CID 170468793

IUPAC5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]cc(C#CCCCl)c12
InChIInChI=1S/C10H9ClN4/c11-4-2-1-3-7-5-13-10-8(7)9(12)14-6-15-10/h5-6H,2,4H2,(H3,12,13,14,15)
InChIKeyNRNNTFXXTXVSIL-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.52
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170468793) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170468793
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]cc(C#CCCCl)c12
InChIInChI=1S/C10H9ClN4/c11-4-2-1-3-7-5-13-10-8(7)9(12)14-6-15-10/h5-6H,2,4H2,(H3,12,13,14,15)
InChIKeyNRNNTFXXTXVSIL-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 170468793) is 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2[nH]cc(C#CCCCl)c12.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NRNNTFXXTXVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-4-2-1-3-7-5-13-10-8(7)9(12)14-6-15-10/h5-6H,2,4H2,(H3,12,13,14,15).
What are the key properties of 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 220.66 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170468793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).