1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C26H34N6O2S — CID 59611760

About 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 59611760) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 59611760
• Molecular Formula: C26H34N6O2S
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(CC(C)(C)C)C3)n2)cc1
• InChI: InChI=1S/C26H34N6O2S/c1-6-19(33)12-18-7-9-20(10-8-18)35-24-28-21(27-22-11-17(2)30-31-22)13-23(29-24)32-15-26(34,16-32)14-25(3,4)5/h7-11,13,34H,6,12,14-16H2,1-5H3,(H2,27,28,29,30,31)
• InChIKey: PRBYTBDMJDSINP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 59611760) is 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(O)(CC(C)(C)C)C3)n2)cc1.

What is the InChIKey of 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is PRBYTBDMJDSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-6-19(33)12-18-7-9-20(10-8-18)35-24-28-21(27-22-11-17(2)30-31-22)13-23(29-24)32-15-26(34,16-32)14-25(3,4)5/h7-11,13,34H,6,12,14-16H2,1-5H3,(H2,27,28,29,30,31).

What are the key properties of 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 494.67 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-(2,2-dimethylpropyl)-3-hydroxyazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 59611760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).