N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide

C28H23ClFN7O4S2 — CID 168788187

IUPACN-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H23ClFN7O4S2/c1-14(18-11-22-36(21(29)12-42-22)28(38)23(18)15-5-4-6-17(30)9-15)37-27-24(26(31)32-13-33-27)25(34-37)16-7-8-20(41-2)19(10-16)35-43(3,39)40/h4-14,35H,1-3H3,(H2,31,32,33)/t14-/m0/s1/i2D3
InChIKeyHVJBIGZKPGSDEW-GMYOUFFWSA-N
MW643.14 g/mol
LogP5.20
Rot. Bonds8

About N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide

N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide (PubChem CID 168788187) has the molecular formula C28H23ClFN7O4S2 and a molecular weight of 643.14 g/mol. Its IUPAC name is N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
PubChem CID168788187
Molecular FormulaC28H23ClFN7O4S2
Molecular Weight643.14 g/mol
Exact Mass642.11
IUPAC NameN-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ccc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H23ClFN7O4S2/c1-14(18-11-22-36(21(29)12-42-22)28(38)23(18)15-5-4-6-17(30)9-15)37-27-24(26(31)32-13-33-27)25(34-37)16-7-8-20(41-2)19(10-16)35-43(3,39)40/h4-14,35H,1-3H3,(H2,31,32,33)/t14-/m0/s1/i2D3
InChIKeyHVJBIGZKPGSDEW-GMYOUFFWSA-N
XLogP5.20
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide (CID 168788187) is N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide is [2H]C([2H])([2H])Oc1ccc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The InChIKey is HVJBIGZKPGSDEW-GMYOUFFWSA-N. The full InChI is InChI=1S/C28H23ClFN7O4S2/c1-14(18-11-22-36(21(29)12-42-22)28(38)23(18)15-5-4-6-17(30)9-15)37-27-24(26(31)32-13-33-27)25(34-37)16-7-8-20(41-2)19(10-16)35-43(3,39)40/h4-14,35H,1-3H3,(H2,31,32,33)/t14-/m0/s1/i2D3.
What are the key properties of N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide has a molecular weight of 643.14 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 168788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).