2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide

C20H22N6O3S — CID 4080375

About 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide

2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 4080375) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide
• PubChem CID: 4080375
• Molecular Formula: C20H22N6O3S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.15
• IUPAC Name: 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide
• SMILES: Cc1ccccc1-n1c(SCC(=O)NC2CCCCNC2=O)nc2[nH]ncc2c1=O
• InChI: InChI=1S/C20H22N6O3S/c1-12-6-2-3-8-15(12)26-19(29)13-10-22-25-17(13)24-20(26)30-11-16(27)23-14-7-4-5-9-21-18(14)28/h2-3,6,8,10,14H,4-5,7,9,11H2,1H3,(H,21,28)(H,22,25)(H,23,27)
• InChIKey: RZHHTBYMBYWFJG-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide?

The IUPAC name of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide (CID 4080375) is 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide.

What is the SMILES notation for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide?

The canonical SMILES for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide is Cc1ccccc1-n1c(SCC(=O)NC2CCCCNC2=O)nc2[nH]ncc2c1=O.

What is the InChIKey of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide?

The InChIKey is RZHHTBYMBYWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-12-6-2-3-8-15(12)26-19(29)13-10-22-25-17(13)24-20(26)30-11-16(27)23-14-7-4-5-9-21-18(14)28/h2-3,6,8,10,14H,4-5,7,9,11H2,1H3,(H,21,28)(H,22,25)(H,23,27).

What are the key properties of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide?

2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 4080375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).