N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C28H45N7O5S — CID 135798080

About N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135798080) has the molecular formula C28H45N7O5S and a molecular weight of 591.78 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• PubChem CID: 135798080
• Molecular Formula: C28H45N7O5S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.32
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCNCCOC)CCN(CC)CC)ccc3OCC)nc12
• InChI: InChI=1S/C28H45N7O5S/c1-7-11-23-25-26(33(5)32-23)28(36)31-27(30-25)22-20-21(12-13-24(22)40-10-4)41(37,38)35(16-14-29-15-19-39-6)18-17-34(8-2)9-3/h12-13,20,29H,7-11,14-19H2,1-6H3,(H,30,31,36)
• InChIKey: BQLQLRGOYQOCGY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 134.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135798080) is N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCNCCOC)CCN(CC)CC)ccc3OCC)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The InChIKey is BQLQLRGOYQOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O5S/c1-7-11-23-25-26(33(5)32-23)28(36)31-27(30-25)22-20-21(12-13-24(22)40-10-4)41(37,38)35(16-14-29-15-19-39-6)18-17-34(8-2)9-3/h12-13,20,29H,7-11,14-19H2,1-6H3,(H,30,31,36).

What are the key properties of N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 591.78 g/mol, XLogP of 2.24, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).