3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide

C27H36N6O3S — CID 153456309

IUPAC3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
SMILES[2H]c1nc(Nc2ccc(OC([2H])([2H])C([2H])([2H])N3CCCC3)cc2)nc(Nc2cccc(S(=O)(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)c1C([2H])([2H])[2H]
InChIInChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)/i1D3,2D3,3D3,4D3,16D2,17D2,19D
InChIKeyJOOXLOJCABQBSG-SSRLFECVSA-N
MW541.79 g/mol
LogP4.82
Rot. Bonds11

About 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide

3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide (PubChem CID 153456309) has the molecular formula C27H36N6O3S and a molecular weight of 541.79 g/mol. Its IUPAC name is 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
PubChem CID153456309
Molecular FormulaC27H36N6O3S
Molecular Weight541.79 g/mol
Exact Mass541.36
IUPAC Name3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
SMILES[2H]c1nc(Nc2ccc(OC([2H])([2H])C([2H])([2H])N3CCCC3)cc2)nc(Nc2cccc(S(=O)(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)c1C([2H])([2H])[2H]
InChIInChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)/i1D3,2D3,3D3,4D3,16D2,17D2,19D
InChIKeyJOOXLOJCABQBSG-SSRLFECVSA-N
XLogP4.82
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[5-methyl-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 153456215
3-[[6-deuterio-2-[4-(2,2-dideuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456305
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228
N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-[[2-[4-[1,1,2,2-tetradeuterio-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 153456288
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835

Frequently Asked Questions

What is the IUPAC name of 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide (CID 153456309) is 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide is [2H]c1nc(Nc2ccc(OC([2H])([2H])C([2H])([2H])N3CCCC3)cc2)nc(Nc2cccc(S(=O)(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2)c1C([2H])([2H])[2H].
What is the InChIKey of 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide?
The InChIKey is JOOXLOJCABQBSG-SSRLFECVSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)/i1D3,2D3,3D3,4D3,16D2,17D2,19D.
What are the key properties of 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide?
3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide has a molecular weight of 541.79 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-deuterio-2-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-(trideuteriomethyl)pyrimidin-4-yl]amino]-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 153456309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).