4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile

C23H19FN6O2S — CID 138613851

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCCS5=O)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C23H19FN6O2S/c1-14-11-17-19(28-14)7-8-20(21(17)24)32-23-18(12-25)22(26-13-27-23)29-15-3-5-16(6-4-15)30-9-2-10-33(30)31/h3-8,11,13,28H,2,9-10H2,1H3,(H,26,27,29)
InChIKeyQRJBNBASOIBUPX-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.69
Rot. Bonds5

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 138613851) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID138613851
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCCS5=O)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C23H19FN6O2S/c1-14-11-17-19(28-14)7-8-20(21(17)24)32-23-18(12-25)22(26-13-27-23)29-15-3-5-16(6-4-15)30-9-2-10-33(30)31/h3-8,11,13,28H,2,9-10H2,1H3,(H,26,27,29)
InChIKeyQRJBNBASOIBUPX-UHFFFAOYSA-N
XLogP4.69
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile (CID 138613851) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCCS5=O)cc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is QRJBNBASOIBUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-14-11-17-19(28-14)7-8-20(21(17)24)32-23-18(12-25)22(26-13-27-23)29-15-3-5-16(6-4-15)30-9-2-10-33(30)31/h3-8,11,13,28H,2,9-10H2,1H3,(H,26,27,29).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 138613851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).