bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

C100H144N24O16S4 — CID 158520781

About bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (PubChem CID 158520781) has the molecular formula C100H144N24O16S4 and a molecular weight of 2104.90 g/mol. Its IUPAC name is bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
• PubChem CID: 158520781
• Molecular Formula: C100H144N24O16S4
• Molecular Weight: 2104.90 g/mol
• Exact Mass: 2103.25
• IUPAC Name: bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
• SMILES: [2H]C([2H])(CNS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nn(C)c3c(=O)[nH]2)c1)C1CCCN1C.[2H]C([2H])(CNS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nn(C)c3c(=O)[nH]2)c1)C1CCCN1C.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])c1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])C([2H])([2H])C4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])([2H])C([2H])([2H])Cc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])C([2H])([2H])C4CCCN4C)ccc3OCCC)nc12
• InChI: InChI=1S/4C25H36N6O4S/c4*1-5-8-20-22-23(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/h4*10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/i1D3,5D2,8D2,12D2,13D2;1D3,5D2,12D2,13D2;2*1D3,5D2,8D2,12D2
• InChIKey: HMELGNZFMYIUFO-UEHLGSCPSA-N
• XLogP: 11.31
• TPSA: 488.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.90
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?

The IUPAC name of bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (CID 158520781) is bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

What is the SMILES notation for bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?

The canonical SMILES for bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is [2H]C([2H])(CNS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nn(C)c3c(=O)[nH]2)c1)C1CCCN1C.[2H]C([2H])(CNS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])nn(C)c3c(=O)[nH]2)c1)C1CCCN1C.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])c1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])C([2H])([2H])C4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])([2H])C([2H])([2H])Cc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])C([2H])([2H])C4CCCN4C)ccc3OCCC)nc12.

What is the InChIKey of bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?

The InChIKey is HMELGNZFMYIUFO-UEHLGSCPSA-N. The full InChI is InChI=1S/4C25H36N6O4S/c4*1-5-8-20-22-23(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/h4*10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)/i1D3,5D2,8D2,12D2,13D2;1D3,5D2,12D2,13D2;2*1D3,5D2,8D2,12D2.

What are the key properties of bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?

bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 2104.90 g/mol, XLogP of 11.31, 48 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 158520781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).