4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile

C26H27FN8O — CID 134575973

About 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile

4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (PubChem CID 134575973) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
• PubChem CID: 134575973
• Molecular Formula: C26H27FN8O
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.23
• IUPAC Name: 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
• SMILES: CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C#N)nc2)CC1
• InChI: InChI=1S/C26H27FN8O/c1-3-34-8-10-35(11-9-34)15-18-4-7-23(29-14-18)33-25-20(13-28)26(31-16-30-25)36-22-6-5-21-19(24(22)27)12-17(2)32-21/h4-7,12,14,16,32H,3,8-11,15H2,1-2H3,(H,29,30,31,33)
• InChIKey: AGKORJUFULSCAH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 105.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (CID 134575973) is 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C#N)nc2)CC1.

What is the InChIKey of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The InChIKey is AGKORJUFULSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c1-3-34-8-10-35(11-9-34)15-18-4-7-23(29-14-18)33-25-20(13-28)26(31-16-30-25)36-22-6-5-21-19(24(22)27)12-17(2)32-21/h4-7,12,14,16,32H,3,8-11,15H2,1-2H3,(H,29,30,31,33).

What are the key properties of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile has a molecular weight of 486.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134575973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).