7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine

C13H9ClFN3 — CID 84819802

IUPAC7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
SMILESFc1cn(Cc2ccccc2)c2ncnc(Cl)c12
InChIInChI=1S/C13H9ClFN3/c14-12-11-10(15)7-18(13(11)17-8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyIEKJCALCYZUIFP-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.27
Rot. Bonds2

About 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine

7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine (PubChem CID 84819802) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
PubChem CID84819802
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
SMILESFc1cn(Cc2ccccc2)c2ncnc(Cl)c12
InChIInChI=1S/C13H9ClFN3/c14-12-11-10(15)7-18(13(11)17-8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyIEKJCALCYZUIFP-UHFFFAOYSA-N
XLogP3.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine (CID 84819802) is 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine is Fc1cn(Cc2ccccc2)c2ncnc(Cl)c12.
What is the InChIKey of 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine?
The InChIKey is IEKJCALCYZUIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-12-11-10(15)7-18(13(11)17-8-16-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine?
7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine has a molecular weight of 261.69 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 84819802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).