4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine

C9H9ClIN3 — CID 19597426

IUPAC4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
SMILESCC(C)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C9H9ClIN3/c1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14/h3-5H,1-2H3
InChIKeyKJHYDYATVCGFKG-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.27
Rot. Bonds1

About 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine

4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine (PubChem CID 19597426) has the molecular formula C9H9ClIN3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
PubChem CID19597426
Molecular FormulaC9H9ClIN3
Molecular Weight321.55 g/mol
Exact Mass320.95
IUPAC Name4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
SMILESCC(C)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C9H9ClIN3/c1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14/h3-5H,1-2H3
InChIKeyKJHYDYATVCGFKG-UHFFFAOYSA-N
XLogP3.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine (CID 19597426) is 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine is CC(C)n1cc(I)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
The InChIKey is KJHYDYATVCGFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN3/c1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14/h3-5H,1-2H3.
What are the key properties of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine?
4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine has a molecular weight of 321.55 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 19597426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).