(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

C11H9BrClN3O2 — CID 156542673

IUPAC(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CCC(n2cc(Br)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9BrClN3O2/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11/h3-6,8H,1-2H2/t6-,8?/m0/s1
InChIKeyRUCXBPGPAOODPL-UUEFVBAFSA-N
MW330.57 g/mol
LogP2.72
Rot. Bonds2

About (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (PubChem CID 156542673) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
PubChem CID156542673
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CCC(n2cc(Br)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9BrClN3O2/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11/h3-6,8H,1-2H2/t6-,8?/m0/s1
InChIKeyRUCXBPGPAOODPL-UUEFVBAFSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (CID 156542673) is (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is O=C[C@@H]1CCC(n2cc(Br)c3c(Cl)ncnc32)O1.
What is the InChIKey of (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The InChIKey is RUCXBPGPAOODPL-UUEFVBAFSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11/h3-6,8H,1-2H2/t6-,8?/m0/s1.
What are the key properties of (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
(2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde has a molecular weight of 330.57 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 156542673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).