7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H19F3N8O — CID 134518648

IUPAC7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2ccc(F)c(F)c2)nn1)n1cc(-c2cc(F)cnc2OC)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-3-19(18-10-34(32-31-18)13-4-5-16(25)17(26)7-13)33-9-15(20-21(27)29-11-30-22(20)33)14-6-12(24)8-28-23(14)35-2/h4-11,19H,3H2,1-2H3,(H2,27,29,30)
InChIKeyCJLIFHNRCRJCAY-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.08
Rot. Bonds6

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

7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518648) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518648
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2ccc(F)c(F)c2)nn1)n1cc(-c2cc(F)cnc2OC)c2c(N)ncnc21
InChIInChI=1S/C23H19F3N8O/c1-3-19(18-10-34(32-31-18)13-4-5-16(25)17(26)7-13)33-9-15(20-21(27)29-11-30-22(20)33)14-6-12(24)8-28-23(14)35-2/h4-11,19H,3H2,1-2H3,(H2,27,29,30)
InChIKeyCJLIFHNRCRJCAY-UHFFFAOYSA-N
XLogP4.08
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518648) is 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCC(c1cn(-c2ccc(F)c(F)c2)nn1)n1cc(-c2cc(F)cnc2OC)c2c(N)ncnc21.
What is the InChIKey of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CJLIFHNRCRJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-3-19(18-10-34(32-31-18)13-4-5-16(25)17(26)7-13)33-9-15(20-21(27)29-11-30-22(20)33)14-6-12(24)8-28-23(14)35-2/h4-11,19H,3H2,1-2H3,(H2,27,29,30).
What are the key properties of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 480.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).