4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile

C25H23FN6O — CID 122519627

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C5CCNCC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C25H23FN6O/c1-15-12-19-21(31-15)6-7-22(23(19)26)33-25-20(13-27)24(29-14-30-25)32-18-4-2-16(3-5-18)17-8-10-28-11-9-17/h2-7,12,14,17,28,31H,8-11H2,1H3,(H,29,30,32)
InChIKeyIMTFNMWIZNKUEK-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.28
Rot. Bonds5

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile (PubChem CID 122519627) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile
PubChem CID122519627
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C5CCNCC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C25H23FN6O/c1-15-12-19-21(31-15)6-7-22(23(19)26)33-25-20(13-27)24(29-14-30-25)32-18-4-2-16(3-5-18)17-8-10-28-11-9-17/h2-7,12,14,17,28,31H,8-11H2,1H3,(H,29,30,32)
InChIKeyIMTFNMWIZNKUEK-UHFFFAOYSA-N
XLogP5.28
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile (CID 122519627) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C5CCNCC5)cc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile?
The InChIKey is IMTFNMWIZNKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-15-12-19-21(31-15)6-7-22(23(19)26)33-25-20(13-27)24(29-14-30-25)32-18-4-2-16(3-5-18)17-8-10-28-11-9-17/h2-7,12,14,17,28,31H,8-11H2,1H3,(H,29,30,32).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 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-piperidin-4-ylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 122519627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).