4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile

C25H23F2N7O — CID 122520944

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile (PubChem CID 122520944) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
• PubChem CID: 122520944
• Molecular Formula: C25H23F2N7O
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19
• IUPAC Name: 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3C#N)cc(F)c2[nH]1
• InChI: InChI=1S/C25H23F2N7O/c1-15-10-18-22(27)21(11-20(26)23(18)32-15)35-25-19(12-28)24(30-14-31-25)33-17-4-2-16(3-5-17)13-34-8-6-29-7-9-34/h2-5,10-11,14,29,32H,6-9,13H2,1H3,(H,30,31,33)
• InChIKey: YWZOFHKBXAZUSL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 101.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile (CID 122520944) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3C#N)cc(F)c2[nH]1.

What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?

The InChIKey is YWZOFHKBXAZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-15-10-18-22(27)21(11-20(26)23(18)32-15)35-25-19(12-28)24(30-14-31-25)33-17-4-2-16(3-5-17)13-34-8-6-29-7-9-34/h2-5,10-11,14,29,32H,6-9,13H2,1H3,(H,30,31,33).

What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 475.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).