N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide

C23H20F3N5O2S2 — CID 89414333

IUPACN-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide
SMILES[2H]c1c([2H])c(F)c(S(=O)(=O)Nc2c([2H])c([2H])c([2H])c(-c3nc(C(C)(C)C([2H])([2H])[2H])sc3-c3ccnc(N)n3)c2F)c(F)c1[2H]
InChIInChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)/i1D3,4D,5D,6D,7D,8D,9D
InChIKeyBFSMGDJOXZAERB-FUZSXZIPSA-N
MW528.63 g/mol
LogP5.36
Rot. Bonds5

About N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide

N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide (PubChem CID 89414333) has the molecular formula C23H20F3N5O2S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide
PubChem CID89414333
Molecular FormulaC23H20F3N5O2S2
Molecular Weight528.63 g/mol
Exact Mass528.16
IUPAC NameN-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide
SMILES[2H]c1c([2H])c(F)c(S(=O)(=O)Nc2c([2H])c([2H])c([2H])c(-c3nc(C(C)(C)C([2H])([2H])[2H])sc3-c3ccnc(N)n3)c2F)c(F)c1[2H]
InChIInChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)/i1D3,4D,5D,6D,7D,8D,9D
InChIKeyBFSMGDJOXZAERB-FUZSXZIPSA-N
XLogP5.36
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide (CID 89414333) is N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide is [2H]c1c([2H])c(F)c(S(=O)(=O)Nc2c([2H])c([2H])c([2H])c(-c3nc(C(C)(C)C([2H])([2H])[2H])sc3-c3ccnc(N)n3)c2F)c(F)c1[2H].
What is the InChIKey of N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide?
The InChIKey is BFSMGDJOXZAERB-FUZSXZIPSA-N. The full InChI is InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)/i1D3,4D,5D,6D,7D,8D,9D.
What are the key properties of N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide?
N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide has a molecular weight of 528.63 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 89414333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).