2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine

C16H24ClN3O2 — CID 87633530

IUPAC2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine
SMILESCCCCCn1c(C(OCC)OCC)cc2cnc(Cl)nc21
InChIInChI=1S/C16H24ClN3O2/c1-4-7-8-9-20-13(15(21-5-2)22-6-3)10-12-11-18-16(17)19-14(12)20/h10-11,15H,4-9H2,1-3H3
InChIKeyNPDLTZOXNKIHMS-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.35
Rot. Bonds9

About 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine

2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine (PubChem CID 87633530) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine
PubChem CID87633530
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine
SMILESCCCCCn1c(C(OCC)OCC)cc2cnc(Cl)nc21
InChIInChI=1S/C16H24ClN3O2/c1-4-7-8-9-20-13(15(21-5-2)22-6-3)10-12-11-18-16(17)19-14(12)20/h10-11,15H,4-9H2,1-3H3
InChIKeyNPDLTZOXNKIHMS-UHFFFAOYSA-N
XLogP4.35
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine (CID 87633530) is 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine is CCCCCn1c(C(OCC)OCC)cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine?
The InChIKey is NPDLTZOXNKIHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-4-7-8-9-20-13(15(21-5-2)22-6-3)10-12-11-18-16(17)19-14(12)20/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine?
2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine has a molecular weight of 325.84 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(diethoxymethyl)-7-pentylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87633530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).