3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde

C11H9ClIN3O — CID 86667223

IUPAC3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde
SMILESO=CC1CC(n2cc(I)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H9ClIN3O/c12-10-9-8(13)3-16(11(9)15-5-14-10)7-1-6(2-7)4-17/h3-7H,1-2H2
InChIKeyHSUKCUAUTQWJEO-UHFFFAOYSA-N
MW361.57 g/mol
LogP2.84
Rot. Bonds2

About 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde

3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde (PubChem CID 86667223) has the molecular formula C11H9ClIN3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde
PubChem CID86667223
Molecular FormulaC11H9ClIN3O
Molecular Weight361.57 g/mol
Exact Mass360.95
IUPAC Name3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde
SMILESO=CC1CC(n2cc(I)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H9ClIN3O/c12-10-9-8(13)3-16(11(9)15-5-14-10)7-1-6(2-7)4-17/h3-7H,1-2H2
InChIKeyHSUKCUAUTQWJEO-UHFFFAOYSA-N
XLogP2.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde?
The IUPAC name of 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde (CID 86667223) is 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde is O=CC1CC(n2cc(I)c3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde?
The InChIKey is HSUKCUAUTQWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O/c12-10-9-8(13)3-16(11(9)15-5-14-10)7-1-6(2-7)4-17/h3-7H,1-2H2.
What are the key properties of 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde?
3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde has a molecular weight of 361.57 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carbaldehyde is sourced from PubChem (CID 86667223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).