4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C17H11F2N5O — CID 166135734

IUPAC4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3nccc(Oc4cc(F)cc(F)c4)c23)n1
InChIInChI=1S/C17H11F2N5O/c18-9-5-10(19)7-11(6-9)25-14-2-4-21-16-15(14)12(8-23-16)13-1-3-22-17(20)24-13/h1-8H,(H,21,23)(H2,20,22,24)
InChIKeyRALPWGRUMOBEJC-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.67
Rot. Bonds3

About 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 166135734) has the molecular formula C17H11F2N5O and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID166135734
Molecular FormulaC17H11F2N5O
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c[nH]c3nccc(Oc4cc(F)cc(F)c4)c23)n1
InChIInChI=1S/C17H11F2N5O/c18-9-5-10(19)7-11(6-9)25-14-2-4-21-16-15(14)12(8-23-16)13-1-3-22-17(20)24-13/h1-8H,(H,21,23)(H2,20,22,24)
InChIKeyRALPWGRUMOBEJC-UHFFFAOYSA-N
XLogP3.67
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 166135734) is 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c[nH]c3nccc(Oc4cc(F)cc(F)c4)c23)n1.
What is the InChIKey of 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is RALPWGRUMOBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O/c18-9-5-10(19)7-11(6-9)25-14-2-4-21-16-15(14)12(8-23-16)13-1-3-22-17(20)24-13/h1-8H,(H,21,23)(H2,20,22,24).
What are the key properties of 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 339.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166135734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).