4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine

C16H11ClFIN6 — CID 134518737

IUPAC4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine
SMILESCC(c1cn(-c2ccccc2F)nn1)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C16H11ClFIN6/c1-9(24-6-11(19)14-15(17)20-8-21-16(14)24)12-7-25(23-22-12)13-5-3-2-4-10(13)18/h2-9H,1H3
InChIKeyDYJGBBHKJZMNMK-UHFFFAOYSA-N
MW468.66 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine

4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine (PubChem CID 134518737) has the molecular formula C16H11ClFIN6 and a molecular weight of 468.66 g/mol. Its IUPAC name is 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine
PubChem CID134518737
Molecular FormulaC16H11ClFIN6
Molecular Weight468.66 g/mol
Exact Mass467.98
IUPAC Name4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine
SMILESCC(c1cn(-c2ccccc2F)nn1)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C16H11ClFIN6/c1-9(24-6-11(19)14-15(17)20-8-21-16(14)24)12-7-25(23-22-12)13-5-3-2-4-10(13)18/h2-9H,1H3
InChIKeyDYJGBBHKJZMNMK-UHFFFAOYSA-N
XLogP4.02
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine (CID 134518737) is 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine is CC(c1cn(-c2ccccc2F)nn1)n1cc(I)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine?
The InChIKey is DYJGBBHKJZMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFIN6/c1-9(24-6-11(19)14-15(17)20-8-21-16(14)24)12-7-25(23-22-12)13-5-3-2-4-10(13)18/h2-9H,1H3.
What are the key properties of 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine?
4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine has a molecular weight of 468.66 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]-5-iodopyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 134518737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).