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

C23H16FN5O — CID 90313670

IUPAC4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccccc2-c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)n1
InChIInChI=1S/C23H16FN5O/c24-19-12-14(5-6-17(19)16-11-15-7-9-26-22(15)28-13-16)18-3-1-2-4-20(18)30-21-8-10-27-23(25)29-21/h1-13H,(H,26,28)(H2,25,27,29)
InChIKeyZWZOWOOVNJIIHK-UHFFFAOYSA-N
MW397.41 g/mol
LogP5.20
Rot. Bonds4

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

4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine (PubChem CID 90313670) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine
PubChem CID90313670
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccccc2-c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)n1
InChIInChI=1S/C23H16FN5O/c24-19-12-14(5-6-17(19)16-11-15-7-9-26-22(15)28-13-16)18-3-1-2-4-20(18)30-21-8-10-27-23(25)29-21/h1-13H,(H,26,28)(H2,25,27,29)
InChIKeyZWZOWOOVNJIIHK-UHFFFAOYSA-N
XLogP5.20
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine (CID 90313670) is 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine is Nc1nccc(Oc2ccccc2-c2ccc(-c3cnc4[nH]ccc4c3)c(F)c2)n1.
What is the InChIKey of 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine?
The InChIKey is ZWZOWOOVNJIIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-19-12-14(5-6-17(19)16-11-15-7-9-26-22(15)28-13-16)18-3-1-2-4-20(18)30-21-8-10-27-23(25)29-21/h1-13H,(H,26,28)(H2,25,27,29).
What are the key properties of 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine?
4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine has a molecular weight of 397.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 90313670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).