2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide

C20H25ClN6O2S — CID 135838280

About 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide

2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (PubChem CID 135838280) has the molecular formula C20H25ClN6O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
• PubChem CID: 135838280
• Molecular Formula: C20H25ClN6O2S
• Molecular Weight: 448.98 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
• SMILES: [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCCOC)n1-c1ccc(Cl)c(C)c1
• InChI: InChI=1S/C20H25ClN6O2S/c1-5-15(19(28)23-8-9-29-4)30-20-24-18-16(12(3)25-26-18)17(22)27(20)13-6-7-14(21)11(2)10-13/h6-7,10,15,22H,5,8-9H2,1-4H3,(H,23,28)(H,25,26)/b22-17+
• InChIKey: PULLSUPZWSZIQW-OQKWZONESA-N
• XLogP: 3.13
• TPSA: 108.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.98
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

The IUPAC name of 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (CID 135838280) is 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.

What is the SMILES notation for 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

The canonical SMILES for 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCCOC)n1-c1ccc(Cl)c(C)c1.

What is the InChIKey of 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

The InChIKey is PULLSUPZWSZIQW-OQKWZONESA-N. The full InChI is InChI=1S/C20H25ClN6O2S/c1-5-15(19(28)23-8-9-29-4)30-20-24-18-16(12(3)25-26-18)17(22)27(20)13-6-7-14(21)11(2)10-13/h6-7,10,15,22H,5,8-9H2,1-4H3,(H,23,28)(H,25,26)/b22-17+.

What are the key properties of 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 448.98 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chloro-3-methylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 135838280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).