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

C19H23BrN6O2S — CID 135468464

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

2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (PubChem CID 135468464) has the molecular formula C19H23BrN6O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
• PubChem CID: 135468464
• Molecular Formula: C19H23BrN6O2S
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.08
• IUPAC Name: 2-[[5-(4-bromophenyl)-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(Br)cc1
• InChI: InChI=1S/C19H23BrN6O2S/c1-4-14(18(27)22-9-10-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-12(20)6-8-13/h5-8,14,21H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-16+
• InChIKey: BFQZYUVHZHACIO-LTGZKZEYSA-N
• XLogP: 2.93
• TPSA: 108.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	2.93
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-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (CID 135468464) is 2-[[5-(4-bromophenyl)-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-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?

The canonical SMILES for 2-[[5-(4-bromophenyl)-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(Br)cc1.

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

The InChIKey is BFQZYUVHZHACIO-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H23BrN6O2S/c1-4-14(18(27)22-9-10-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-12(20)6-8-13/h5-8,14,21H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-16+.

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

2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 479.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 135468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).