N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide

C28H26FN11OS — CID 123599546

IUPACN-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H26FN11OS/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41)
InChIKeyKPUFFRAVXVEHMV-UHFFFAOYSA-N
MW583.66 g/mol
LogP3.53
Rot. Bonds5

About N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 123599546) has the molecular formula C28H26FN11OS and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide
PubChem CID123599546
Molecular FormulaC28H26FN11OS
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC NameN-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C28H26FN11OS/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41)
InChIKeyKPUFFRAVXVEHMV-UHFFFAOYSA-N
XLogP3.53
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

N-[6-(4-Amino-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44475986
3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
PI3Kgamma inhibitor 1
CID 44123663
N-(6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 44225402
N-(6-pyrido[2,3-b]pyrazin-7-yl-1,3-benzothiazol-2-yl)acetamide
CID 118721836
N-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]acetamide
CID 118732804
6-[6-(4-Methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazin-2-yl]-1,3-benzothiazole
CID 127037644
N-[6-[4-amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 72199471
6-[4-Amino-1-[[2-(4-methylpiperazin-4-ium-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
CID 72199472
N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008546
N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008691
3-[[4-Amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008720

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide (CID 123599546) is N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(F)cc(-c3nn(Cc4nc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KPUFFRAVXVEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN11OS/c1-15(41)33-28-36-24-17(29)11-16(12-21(24)42-28)23-22-25(30)31-14-32-27(22)40(37-23)13-20-26(39-9-7-38(2)8-10-39)35-19-6-4-3-5-18(19)34-20/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,30,31,32)(H,33,36,41).
What are the key properties of N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide?
N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 583.66 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-amino-1-[[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 123599546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).