4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal

C11H11ClIN3O — CID 174652864

IUPAC4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal
SMILESCC(CCC=O)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H11ClIN3O/c1-7(3-2-4-17)16-5-8(13)9-10(12)14-6-15-11(9)16/h4-7H,2-3H2,1H3
InChIKeyORCVEJLTMOSTJE-UHFFFAOYSA-N
MW363.59 g/mol
LogP3.23
Rot. Bonds4

About 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal

4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal (PubChem CID 174652864) has the molecular formula C11H11ClIN3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal.

Molecular Properties

Compound Name4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal
PubChem CID174652864
Molecular FormulaC11H11ClIN3O
Molecular Weight363.59 g/mol
Exact Mass362.96
IUPAC Name4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal
SMILESCC(CCC=O)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H11ClIN3O/c1-7(3-2-4-17)16-5-8(13)9-10(12)14-6-15-11(9)16/h4-7H,2-3H2,1H3
InChIKeyORCVEJLTMOSTJE-UHFFFAOYSA-N
XLogP3.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal 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 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal?
The IUPAC name of 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal (CID 174652864) is 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal.
What is the SMILES notation for 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal?
The canonical SMILES for 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal is CC(CCC=O)n1cc(I)c2c(Cl)ncnc21.
What is the InChIKey of 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal?
The InChIKey is ORCVEJLTMOSTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3O/c1-7(3-2-4-17)16-5-8(13)9-10(12)14-6-15-11(9)16/h4-7H,2-3H2,1H3.
What are the key properties of 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal?
4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal has a molecular weight of 363.59 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pentanal is sourced from PubChem (CID 174652864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).