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

C28H26N8O4S2 — CID 168788170

IUPACN-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ncc(-c2nn([C@@H](C)c3cc4scc(C)n4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H26N8O4S2/c1-15-13-41-21-11-19(22(28(37)35(15)21)17-8-6-5-7-9-17)16(2)36-26-23(25(29)31-14-32-26)24(33-36)18-10-20(34-42(4,38)39)27(40-3)30-12-18/h5-14,16,34H,1-4H3,(H2,29,31,32)/t16-/m0/s1/i3D3
InChIKeyMKEBUHHENSVWMI-FPCMXFKBSA-N
MW605.72 g/mol
LogP4.11
Rot. Bonds8

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

N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide (PubChem CID 168788170) has the molecular formula C28H26N8O4S2 and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
PubChem CID168788170
Molecular FormulaC28H26N8O4S2
Molecular Weight605.72 g/mol
Exact Mass605.17
IUPAC NameN-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1ncc(-c2nn([C@@H](C)c3cc4scc(C)n4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H26N8O4S2/c1-15-13-41-21-11-19(22(28(37)35(15)21)17-8-6-5-7-9-17)16(2)36-26-23(25(29)31-14-32-26)24(33-36)18-10-20(34-42(4,38)39)27(40-3)30-12-18/h5-14,16,34H,1-4H3,(H2,29,31,32)/t16-/m0/s1/i3D3
InChIKeyMKEBUHHENSVWMI-FPCMXFKBSA-N
XLogP4.11
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide 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-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide (CID 168788170) is N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide is [2H]C([2H])([2H])Oc1ncc(-c2nn([C@@H](C)c3cc4scc(C)n4c(=O)c3-c3ccccc3)c3ncnc(N)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide?
The InChIKey is MKEBUHHENSVWMI-FPCMXFKBSA-N. The full InChI is InChI=1S/C28H26N8O4S2/c1-15-13-41-21-11-19(22(28(37)35(15)21)17-8-6-5-7-9-17)16(2)36-26-23(25(29)31-14-32-26)24(33-36)18-10-20(34-42(4,38)39)27(40-3)30-12-18/h5-14,16,34H,1-4H3,(H2,29,31,32)/t16-/m0/s1/i3D3.
What are the key properties of N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide?
N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide has a molecular weight of 605.72 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 168788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).