2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C21H19FN6O2 — CID 11560505

IUPAC2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C21H19FN6O2/c1-23-19(29)12-30-16-4-2-3-14(10-16)27-21-25-11-17(22)20(28-21)26-15-5-6-18-13(9-15)7-8-24-18/h2-11,24H,12H2,1H3,(H,23,29)(H2,25,26,27,28)
InChIKeyALUYASYSSUZAHG-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.71
Rot. Bonds7

About 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 11560505) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID11560505
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C21H19FN6O2/c1-23-19(29)12-30-16-4-2-3-14(10-16)27-21-25-11-17(22)20(28-21)26-15-5-6-18-13(9-15)7-8-24-18/h2-11,24H,12H2,1H3,(H,23,29)(H2,25,26,27,28)
InChIKeyALUYASYSSUZAHG-UHFFFAOYSA-N
XLogP3.71
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 11560505) is 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4[nH]ccc4c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is ALUYASYSSUZAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-23-19(29)12-30-16-4-2-3-14(10-16)27-21-25-11-17(22)20(28-21)26-15-5-6-18-13(9-15)7-8-24-18/h2-11,24H,12H2,1H3,(H,23,29)(H2,25,26,27,28).
What are the key properties of 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 406.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 11560505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).