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

C22H20N6O2S — CID 135752524

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

N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 135752524) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 135752524
• Molecular Formula: C22H20N6O2S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.14
• IUPAC Name: N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccc(O)cc3)n2)cc1
• InChI: InChI=1S/C22H20N6O2S/c1-13-11-21(28-27-13)25-20-12-19(15-3-7-17(30)8-4-15)24-22(26-20)31-18-9-5-16(6-10-18)23-14(2)29/h3-12,30H,1-2H3,(H,23,29)(H2,24,25,26,27,28)
• InChIKey: AAVAFRQLPYKZQC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 135752524) is N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

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

The canonical SMILES for N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccc(O)cc3)n2)cc1.

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

The InChIKey is AAVAFRQLPYKZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-11-21(28-27-13)25-20-12-19(15-3-7-17(30)8-4-15)24-22(26-20)31-18-9-5-16(6-10-18)23-14(2)29/h3-12,30H,1-2H3,(H,23,29)(H2,24,25,26,27,28).

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

N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-hydroxyphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 135752524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).