4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H16F2N6O2S — CID 130337520

IUPAC4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=Cc2ccc(F)cc2S(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C21H16F2N6O2S/c1-12(28-21-17(10-24)20(25)26-11-27-21)18-7-13-5-6-15(23)9-19(13)32(30,31)29(18)16-4-2-3-14(22)8-16/h2-9,11-12H,1H3,(H3,25,26,27,28)/t12-/m0/s1
InChIKeyYMTFNACBMMGSMX-LBPRGKRZSA-N
MW454.46 g/mol
LogP3.26
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130337520) has the molecular formula C21H16F2N6O2S and a molecular weight of 454.46 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID130337520
Molecular FormulaC21H16F2N6O2S
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC Name4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)C1=Cc2ccc(F)cc2S(=O)(=O)N1c1cccc(F)c1
InChIInChI=1S/C21H16F2N6O2S/c1-12(28-21-17(10-24)20(25)26-11-27-21)18-7-13-5-6-15(23)9-19(13)32(30,31)29(18)16-4-2-3-14(22)8-16/h2-9,11-12H,1H3,(H3,25,26,27,28)/t12-/m0/s1
InChIKeyYMTFNACBMMGSMX-LBPRGKRZSA-N
XLogP3.26
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 130339722
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
4-amino-6-[1-(2-phenylpyrido[4,3-e]thiazin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 130338641
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459229
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459371
4-amino-6-[[(1R)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 157168454
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
4-amino-6-[[(1R)-1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459373

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 130337520) is 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)C1=Cc2ccc(F)cc2S(=O)(=O)N1c1cccc(F)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YMTFNACBMMGSMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16F2N6O2S/c1-12(28-21-17(10-24)20(25)26-11-27-21)18-7-13-5-6-15(23)9-19(13)32(30,31)29(18)16-4-2-3-14(22)8-16/h2-9,11-12H,1H3,(H3,25,26,27,28)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 454.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130337520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).