6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H10F2N4O — CID 123836232

IUPAC6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C#CCOc3cc(F)ccc3F)cc12
InChIInChI=1S/C15H10F2N4O/c16-9-3-4-12(17)13(6-9)22-5-1-2-10-7-11-14(18)19-8-20-15(11)21-10/h3-4,6-8H,5H2,(H3,18,19,20,21)
InChIKeyLYCAKQWUDNLJTI-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.25
Rot. Bonds2

About 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123836232) has the molecular formula C15H10F2N4O and a molecular weight of 300.27 g/mol. Its IUPAC name is 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123836232
Molecular FormulaC15H10F2N4O
Molecular Weight300.27 g/mol
Exact Mass300.08
IUPAC Name6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2[nH]c(C#CCOc3cc(F)ccc3F)cc12
InChIInChI=1S/C15H10F2N4O/c16-9-3-4-12(17)13(6-9)22-5-1-2-10-7-11-14(18)19-8-20-15(11)21-10/h3-4,6-8H,5H2,(H3,18,19,20,21)
InChIKeyLYCAKQWUDNLJTI-UHFFFAOYSA-N
XLogP2.25
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 123836232) is 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2[nH]c(C#CCOc3cc(F)ccc3F)cc12.
What is the InChIKey of 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LYCAKQWUDNLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O/c16-9-3-4-12(17)13(6-9)22-5-1-2-10-7-11-14(18)19-8-20-15(11)21-10/h3-4,6-8H,5H2,(H3,18,19,20,21).
What are the key properties of 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 300.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123836232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).