7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C17H14F2IN7 — CID 134518771

IUPAC7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2cc(F)ccc2F)nn1)n1cc(I)c2c(N)ncnc21
InChIInChI=1S/C17H14F2IN7/c1-2-13(26-6-11(20)15-16(21)22-8-23-17(15)26)12-7-27(25-24-12)14-5-9(18)3-4-10(14)19/h3-8,13H,2H2,1H3,(H2,21,22,23)
InChIKeyMXZQLJLIYYCDBD-UHFFFAOYSA-N
MW481.25 g/mol
LogP3.48
Rot. Bonds4

About 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518771) has the molecular formula C17H14F2IN7 and a molecular weight of 481.25 g/mol. Its IUPAC name is 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518771
Molecular FormulaC17H14F2IN7
Molecular Weight481.25 g/mol
Exact Mass481.03
IUPAC Name7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2cc(F)ccc2F)nn1)n1cc(I)c2c(N)ncnc21
InChIInChI=1S/C17H14F2IN7/c1-2-13(26-6-11(20)15-16(21)22-8-23-17(15)26)12-7-27(25-24-12)14-5-9(18)3-4-10(14)19/h3-8,13H,2H2,1H3,(H2,21,22,23)
InChIKeyMXZQLJLIYYCDBD-UHFFFAOYSA-N
XLogP3.48
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 134518771) is 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is CCC(c1cn(-c2cc(F)ccc2F)nn1)n1cc(I)c2c(N)ncnc21.
What is the InChIKey of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MXZQLJLIYYCDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2IN7/c1-2-13(26-6-11(20)15-16(21)22-8-23-17(15)26)12-7-27(25-24-12)14-5-9(18)3-4-10(14)19/h3-8,13H,2H2,1H3,(H2,21,22,23).
What are the key properties of 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 481.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).