4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine

C9H6ClN3 — CID 25141370

IUPAC4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine
SMILESC#CCn1ccc2c(Cl)ncnc21
InChIInChI=1S/C9H6ClN3/c1-2-4-13-5-3-7-8(10)11-6-12-9(7)13/h1,3,5-6H,4H2
InChIKeyLVYSXDGSKIVICS-UHFFFAOYSA-N
MW191.62 g/mol
LogP1.72
Rot. Bonds1

About 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine

4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine (PubChem CID 25141370) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine
PubChem CID25141370
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine
SMILESC#CCn1ccc2c(Cl)ncnc21
InChIInChI=1S/C9H6ClN3/c1-2-4-13-5-3-7-8(10)11-6-12-9(7)13/h1,3,5-6H,4H2
InChIKeyLVYSXDGSKIVICS-UHFFFAOYSA-N
XLogP1.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 51.72
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 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine (CID 25141370) is 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine is C#CCn1ccc2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine?
The InChIKey is LVYSXDGSKIVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c1-2-4-13-5-3-7-8(10)11-6-12-9(7)13/h1,3,5-6H,4H2.
What are the key properties of 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine has a molecular weight of 191.62 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-prop-2-ynylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 25141370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).