N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide

C32H33N7O6S — CID 54588946

About N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide

N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide (PubChem CID 54588946) has the molecular formula C32H33N7O6S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
• PubChem CID: 54588946
• Molecular Formula: C32H33N7O6S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(C)(=O)=O)cc3)c3ccccc23)ncn1
• InChI: InChI=1S/C32H33N7O6S/c1-32(2,3)26-16-28(39(38-26)20-10-12-21(13-11-20)46(5,42)43)37-31(41)35-24-14-15-25(23-9-7-6-8-22(23)24)45-30-17-27(33-19-34-30)36-29(40)18-44-4/h6-17,19H,18H2,1-5H3,(H2,35,37,41)(H,33,34,36,40)
• InChIKey: NXERXVHEQFSTEQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 166.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?

The IUPAC name of N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide (CID 54588946) is N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?

The canonical SMILES for N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide is COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(C)(=O)=O)cc3)c3ccccc23)ncn1.

What is the InChIKey of N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?

The InChIKey is NXERXVHEQFSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O6S/c1-32(2,3)26-16-28(39(38-26)20-10-12-21(13-11-20)46(5,42)43)37-31(41)35-24-14-15-25(23-9-7-6-8-22(23)24)45-30-17-27(33-19-34-30)36-29(40)18-44-4/h6-17,19H,18H2,1-5H3,(H2,35,37,41)(H,33,34,36,40).

What are the key properties of N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?

N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide has a molecular weight of 643.73 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 54588946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).