3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide

C25H36N6O3S2 — CID 125121555

About 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide

3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide (PubChem CID 125121555) has the molecular formula C25H36N6O3S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide
• PubChem CID: 125121555
• Molecular Formula: C25H36N6O3S2
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.23
• IUPAC Name: 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide
• SMILES: CCCOc1ccc(S(=O)(=O)NCC[C@@H]2CCCN2C)cc1-c1nc(=S)c2c([nH]1)c(CCC)nn2C
• InChI: InChI=1S/C25H36N6O3S2/c1-5-8-20-22-23(31(4)29-20)25(35)28-24(27-22)19-16-18(10-11-21(19)34-15-6-2)36(32,33)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,35)/t17-/m0/s1
• InChIKey: NCBKFFRYFQMANZ-KRWDZBQOSA-N
• XLogP: 4.20
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide?

The IUPAC name of 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide (CID 125121555) is 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide.

What is the SMILES notation for 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide?

The canonical SMILES for 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCC[C@@H]2CCCN2C)cc1-c1nc(=S)c2c([nH]1)c(CCC)nn2C.

What is the InChIKey of 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide?

The InChIKey is NCBKFFRYFQMANZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H36N6O3S2/c1-5-8-20-22-23(31(4)29-20)25(35)28-24(27-22)19-16-18(10-11-21(19)34-15-6-2)36(32,33)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,35)/t17-/m0/s1.

What are the key properties of 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide?

3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 532.74 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 125121555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).