5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

C73H104N18O10S3 — CID 157423375

About 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 157423375) has the molecular formula C73H104N18O10S3 and a molecular weight of 1489.95 g/mol. Its IUPAC name is 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
• PubChem CID: 157423375
• Molecular Formula: C73H104N18O10S3
• Molecular Weight: 1489.95 g/mol
• Exact Mass: 1488.73
• IUPAC Name: 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
• SMILES: CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1C1=NC2C(CCC)=NN(C)C2C(=O)N1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4C[C@@H](C)N[C@@H](C)C4)ccc3OCC)[nH]c12
• InChI: InChI=1S/C25H38N6O4S.C25H34N6O3.C23H32N6O3S2/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3;1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31;1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h10-11,16-17,22-23,26H,5-9,12-15H2,1-4H3,(H,27,28,32);9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33);9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t;;14-,15+
• InChIKey: BPRDDYHFZVOXRC-XAEMHTEYSA-N
• XLogP: 7.86
• TPSA: 317.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.95
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The IUPAC name of 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (CID 157423375) is 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.

What is the SMILES notation for 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The canonical SMILES for 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1C1=NC2C(CCC)=NN(C)C2C(=O)N1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=S)nc(-c3cc(S(=O)(=O)N4C[C@@H](C)N[C@@H](C)C4)ccc3OCC)[nH]c12.

What is the InChIKey of 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The InChIKey is BPRDDYHFZVOXRC-XAEMHTEYSA-N. The full InChI is InChI=1S/C25H38N6O4S.C25H34N6O3.C23H32N6O3S2/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3;1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31;1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h10-11,16-17,22-23,26H,5-9,12-15H2,1-4H3,(H,27,28,32);9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33);9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t;;14-,15+.

What are the key properties of 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 1489.95 g/mol, XLogP of 7.86, 27 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-(1-methyl-7-oxo-3-propyl-6,7a-dihydro-3aH-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 157423375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).