3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H21F2N5O3S — CID 139410430

IUPAC3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)28-6-7-31-20-16(22)8-13(9-18(20)28)19-17(23)11-25-21(27-19)26-14-4-3-5-15(10-14)32(24,29)30/h3-5,8-12H,6-7H2,1-2H3,(H2,24,29,30)(H,25,26,27)
InChIKeyAREQVYHOGWNDNY-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.42
Rot. Bonds5

About 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 139410430) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID139410430
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C21H21F2N5O3S/c1-12(2)28-6-7-31-20-16(22)8-13(9-18(20)28)19-17(23)11-25-21(27-19)26-14-4-3-5-15(10-14)32(24,29)30/h3-5,8-12H,6-7H2,1-2H3,(H2,24,29,30)(H,25,26,27)
InChIKeyAREQVYHOGWNDNY-UHFFFAOYSA-N
XLogP3.42
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide 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

Inixaciclib
CID 139390026
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52932692
N-methyl-3-[(7-{[3-(methyloxy)propyl]oxy}-4-quinazolinyl)amino]-4-[(2,2,2-trifluoroethyl)oxy]benzenesulfonamide
CID 52932914
N-pyrimidin-4-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 89761742
US10239869, Example 120
CID 126668609
US10239869, Example 119
CID 135193619
N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139389968
N-[2-(dimethylamino)ethyl]-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139390037
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390044
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
CID 139390050
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 139390054

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 139410430) is 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is AREQVYHOGWNDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-12(2)28-6-7-31-20-16(22)8-13(9-18(20)28)19-17(23)11-25-21(27-19)26-14-4-3-5-15(10-14)32(24,29)30/h3-5,8-12H,6-7H2,1-2H3,(H2,24,29,30)(H,25,26,27).
What are the key properties of 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 139410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).