4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide

C22H21N5O2S — CID 122311312

About 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide

4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide (PubChem CID 122311312) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide
• PubChem CID: 122311312
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide
• SMILES: Cc1csc(C(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)ncn3)cc2)c1
• InChI: InChI=1S/C22H21N5O2S/c1-13-9-19(30-11-13)22(28)25-17-5-7-18(8-6-17)29-21-10-20(23-12-24-21)27-16(4)14(2)15(3)26-27/h5-12H,1-4H3,(H,25,28)
• InChIKey: YXNSYRIDYFHEGW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide?

The IUPAC name of 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide (CID 122311312) is 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide?

The canonical SMILES for 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide is Cc1csc(C(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)ncn3)cc2)c1.

What is the InChIKey of 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide?

The InChIKey is YXNSYRIDYFHEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-9-19(30-11-13)22(28)25-17-5-7-18(8-6-17)29-21-10-20(23-12-24-21)27-16(4)14(2)15(3)26-27/h5-12H,1-4H3,(H,25,28).

What are the key properties of 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide?

4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 122311312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).