N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide

C26H21N5O2S — CID 58587847

About N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide

N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 58587847) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide
• PubChem CID: 58587847
• Molecular Formula: C26H21N5O2S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.14
• IUPAC Name: N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3csc4ccccc34)cc2C)n1
• InChI: InChI=1S/C26H21N5O2S/c1-16-14-17(30-24(32)20-15-34-23-8-4-3-6-18(20)23)9-10-22(16)33-25-19(7-5-12-28-25)21-11-13-29-26(27-2)31-21/h3-15H,1-2H3,(H,30,32)(H,27,29,31)
• InChIKey: SGWZDEPSECUOER-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide (CID 58587847) is N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3csc4ccccc34)cc2C)n1.

What is the InChIKey of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide?

The InChIKey is SGWZDEPSECUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-16-14-17(30-24(32)20-15-34-23-8-4-3-6-18(20)23)9-10-22(16)33-25-19(7-5-12-28-25)21-11-13-29-26(27-2)31-21/h3-15H,1-2H3,(H,30,32)(H,27,29,31).

What are the key properties of N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide?

N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 58587847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).