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

C23H29N7O2S — CID 122635404

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

N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 122635404) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 122635404
• Molecular Formula: C23H29N7O2S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCC(C)(O)CC3)n2)cc1
• InChI: InChI=1S/C23H29N7O2S/c1-14-13-19(29-28-14)25-20-15(2)21(30-11-9-23(4,32)10-12-30)27-22(26-20)33-18-7-5-17(6-8-18)24-16(3)31/h5-8,13,32H,9-12H2,1-4H3,(H,24,31)(H2,25,26,27,28,29)
• InChIKey: AZKPLWVOCDMMME-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 122635404) is N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

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

The canonical SMILES for N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCC(C)(O)CC3)n2)cc1.

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

The InChIKey is AZKPLWVOCDMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-14-13-19(29-28-14)25-20-15(2)21(30-11-9-23(4,32)10-12-30)27-22(26-20)33-18-7-5-17(6-8-18)24-16(3)31/h5-8,13,32H,9-12H2,1-4H3,(H,24,31)(H2,25,26,27,28,29).

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

N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 467.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122635404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).