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

C25H30F2N6O3S — CID 139390037

IUPACN-[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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncc3F)cc21
InChIInChI=1S/C25H30F2N6O3S/c1-16(2)33-11-12-36-24-20(26)13-17(14-22(24)33)23-21(27)15-28-25(31-23)30-18-5-7-19(8-6-18)37(34,35)29-9-10-32(3)4/h5-8,13-16,29H,9-12H2,1-4H3,(H,28,30,31)
InChIKeyGKTNOVUFHDVNPA-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.61
Rot. Bonds9

About 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

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 (PubChem CID 139390037) has the molecular formula C25H30F2N6O3S and a molecular weight of 532.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139390037
Molecular FormulaC25H30F2N6O3S
Molecular Weight532.62 g/mol
Exact Mass532.21
IUPAC NameN-[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
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncc3F)cc21
InChIInChI=1S/C25H30F2N6O3S/c1-16(2)33-11-12-36-24-20(26)13-17(14-22(24)33)23-21(27)15-28-25(31-23)30-18-5-7-19(8-6-18)37(34,35)29-9-10-32(3)4/h5-8,13-16,29H,9-12H2,1-4H3,(H,28,30,31)
InChIKeyGKTNOVUFHDVNPA-UHFFFAOYSA-N
XLogP3.61
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(S(=O)(=O)NCCN(C)C)cc4)ncc3F)cc21.
What is the InChIKey of 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?
The InChIKey is GKTNOVUFHDVNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3S/c1-16(2)33-11-12-36-24-20(26)13-17(14-22(24)33)23-21(27)15-28-25(31-23)30-18-5-7-19(8-6-18)37(34,35)29-9-10-32(3)4/h5-8,13-16,29H,9-12H2,1-4H3,(H,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 532.62 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139390037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).