2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde

C12H13ClN4O2 — CID 90237943

IUPAC2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde
SMILESO=CCN1CCOC(n2ccc3cnc(Cl)nc32)C1
InChIInChI=1S/C12H13ClN4O2/c13-12-14-7-9-1-2-17(11(9)15-12)10-8-16(3-5-18)4-6-19-10/h1-2,5,7,10H,3-4,6,8H2
InChIKeySPGWUYSSMNQTPM-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.11
Rot. Bonds3

About 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde

2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde (PubChem CID 90237943) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde
PubChem CID90237943
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde
SMILESO=CCN1CCOC(n2ccc3cnc(Cl)nc32)C1
InChIInChI=1S/C12H13ClN4O2/c13-12-14-7-9-1-2-17(11(9)15-12)10-8-16(3-5-18)4-6-19-10/h1-2,5,7,10H,3-4,6,8H2
InChIKeySPGWUYSSMNQTPM-UHFFFAOYSA-N
XLogP1.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde?
The IUPAC name of 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde (CID 90237943) is 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde is O=CCN1CCOC(n2ccc3cnc(Cl)nc32)C1.
What is the InChIKey of 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde?
The InChIKey is SPGWUYSSMNQTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c13-12-14-7-9-1-2-17(11(9)15-12)10-8-16(3-5-18)4-6-19-10/h1-2,5,7,10H,3-4,6,8H2.
What are the key properties of 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde?
2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde has a molecular weight of 280.72 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)morpholin-4-yl]acetaldehyde is sourced from PubChem (CID 90237943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).