N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C24H24N6O2S — CID 18765144

About N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 18765144) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 18765144
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: CCOc1ccc(-c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(C)=O)cc3)n2)cc1
• InChI: InChI=1S/C24H24N6O2S/c1-4-32-19-9-5-17(6-10-19)21-14-22(27-23-13-15(2)29-30-23)28-24(26-21)33-20-11-7-18(8-12-20)25-16(3)31/h5-14H,4H2,1-3H3,(H,25,31)(H2,26,27,28,29,30)
• InChIKey: CVPSXVOQAVOKTL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 18765144) is N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CCOc1ccc(-c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(C)=O)cc3)n2)cc1.

What is the InChIKey of N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is CVPSXVOQAVOKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-4-32-19-9-5-17(6-10-19)21-14-22(27-23-13-15(2)29-30-23)28-24(26-21)33-20-11-7-18(8-12-20)25-16(3)31/h5-14H,4H2,1-3H3,(H,25,31)(H2,26,27,28,29,30).

What are the key properties of N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-ethoxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 18765144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).