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

C11H9ClFN3O2 — CID 145365087

IUPAC(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CCC(n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8?/m0/s1
InChIKeyJJJSZJKETJLJRN-UUEFVBAFSA-N
MW269.66 g/mol
LogP2.10
Rot. Bonds2

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

(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (PubChem CID 145365087) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
PubChem CID145365087
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESO=C[C@@H]1CCC(n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8?/m0/s1
InChIKeyJJJSZJKETJLJRN-UUEFVBAFSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.10
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-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (CID 145365087) is (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is O=C[C@@H]1CCC(n2cc(F)c3c(Cl)ncnc32)O1.
What is the InChIKey of (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The InChIKey is JJJSZJKETJLJRN-UUEFVBAFSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c12-10-9-7(13)3-16(11(9)15-5-14-10)8-2-1-6(4-17)18-8/h3-6,8H,1-2H2/t6-,8?/m0/s1.
What are the key properties of (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
(2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde has a molecular weight of 269.66 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 145365087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).