5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

C23H19FN6O2 — CID 72948008

IUPAC5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3CCN4)cn2)c1=O
InChIInChI=1S/C23H19FN6O2/c1-30-22(31)18(13-28-23(30)29-15-4-2-14(24)3-5-15)19-7-6-16(12-27-19)32-20-9-11-26-21-17(20)8-10-25-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,26)(H,28,29)
InChIKeyDAMCSNDKULLWBA-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.88
Rot. Bonds5

About 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one

5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (PubChem CID 72948008) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
PubChem CID72948008
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one
SMILESCn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3CCN4)cn2)c1=O
InChIInChI=1S/C23H19FN6O2/c1-30-22(31)18(13-28-23(30)29-15-4-2-14(24)3-5-15)19-7-6-16(12-27-19)32-20-9-11-26-21-17(20)8-10-25-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,26)(H,28,29)
InChIKeyDAMCSNDKULLWBA-UHFFFAOYSA-N
XLogP3.88
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The IUPAC name of 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one (CID 72948008) is 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is Cn1c(Nc2ccc(F)cc2)ncc(-c2ccc(Oc3ccnc4c3CCN4)cn2)c1=O.
What is the InChIKey of 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
The InChIKey is DAMCSNDKULLWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-30-22(31)18(13-28-23(30)29-15-4-2-14(24)3-5-15)19-7-6-16(12-27-19)32-20-9-11-26-21-17(20)8-10-25-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one?
5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one has a molecular weight of 430.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]-2-(4-fluoroanilino)-3-methylpyrimidin-4-one is sourced from PubChem (CID 72948008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).