N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

C100H144N24O16S4 — CID 158520740

About N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 158520740) has the molecular formula C100H144N24O16S4 and a molecular weight of 2085.79 g/mol. Its IUPAC name is N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
• PubChem CID: 158520740
• Molecular Formula: C100H144N24O16S4
• Molecular Weight: 2085.79 g/mol
• Exact Mass: 2084.13
• IUPAC Name: N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
• SMILES: [2H]C(CC1CCCN1C)NS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C)nn(C)c3c(=O)[nH]2)c1.[2H]C([2H])(C)C([2H])([2H])c1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])(C)Cc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])CC4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])(CC1CCCN1C)NS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C)nn(C)c3c(=O)[nH]2)c1
• 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)/i5D2,8D2,13D2;5D2,8D2,13D;5D2,13D2;5D2,8D2
• InChIKey: HMELGNZFMYIUFO-FZMLOEAXSA-N
• XLogP: 11.31
• TPSA: 488.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 44
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.79
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The IUPAC name of N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide (CID 158520740) is N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide.

What is the SMILES notation for N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The canonical SMILES for N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is [2H]C(CC1CCCN1C)NS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C)nn(C)c3c(=O)[nH]2)c1.[2H]C([2H])(C)C([2H])([2H])c1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])(C)Cc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC([2H])([2H])CC4CCCN4C)ccc3OCCC)nc12.[2H]C([2H])(CC1CCCN1C)NS(=O)(=O)c1ccc(OCCC)c(-c2nc3c(C([2H])([2H])C([2H])([2H])C)nn(C)c3c(=O)[nH]2)c1.

What is the InChIKey of N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

The InChIKey is HMELGNZFMYIUFO-FZMLOEAXSA-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)/i5D2,8D2,13D2;5D2,8D2,13D;5D2,13D2;5D2,8D2.

What are the key properties of N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide?

N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 2085.79 g/mol, XLogP of 11.31, 44 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-deuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(2,2-dideuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;N-[1,1-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide;3-[1-methyl-7-oxo-3-(1,1,2,2-tetradeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 158520740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).