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

C26H21N5O2S — CID 58587847

IUPACN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3csc4ccccc34)cc2C)n1
InChIInChI=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)
InChIKeySGWZDEPSECUOER-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.15
Rot. Bonds6

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 NameN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide
PubChem CID58587847
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-benzothiophene-3-carboxamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3csc4ccccc34)cc2C)n1
InChIInChI=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)
InChIKeySGWZDEPSECUOER-UHFFFAOYSA-N
XLogP6.15
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).