[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate

C25H19ClFN3O5 — CID 15235423

IUPAC[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc3c(Cl)ncnc32)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClFN3O5/c26-21-17-11-12-30(22(17)29-14-28-21)23-19(27)20(35-25(32)16-9-5-2-6-10-16)18(34-23)13-33-24(31)15-7-3-1-4-8-15/h1-12,14,18-20,23H,13H2
InChIKeyGNUVHXHFIIZVRP-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.40
Rot. Bonds6

About [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate

[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 15235423) has the molecular formula C25H19ClFN3O5 and a molecular weight of 495.89 g/mol. Its IUPAC name is [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID15235423
Molecular FormulaC25H19ClFN3O5
Molecular Weight495.89 g/mol
Exact Mass495.10
IUPAC Name[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc3c(Cl)ncnc32)C(F)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClFN3O5/c26-21-17-11-12-30(22(17)29-14-28-21)23-19(27)20(35-25(32)16-9-5-2-6-10-16)18(34-23)13-33-24(31)15-7-3-1-4-8-15/h1-12,14,18-20,23H,13H2
InChIKeyGNUVHXHFIIZVRP-UHFFFAOYSA-N
XLogP4.40
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 15235423) is [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2ccc3c(Cl)ncnc32)C(F)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is GNUVHXHFIIZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O5/c26-21-17-11-12-30(22(17)29-14-28-21)23-19(27)20(35-25(32)16-9-5-2-6-10-16)18(34-23)13-33-24(31)15-7-3-1-4-8-15/h1-12,14,18-20,23H,13H2.
What are the key properties of [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate?
[3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 495.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15235423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).