3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C22H23FN6O4S — CID 58956279

IUPAC3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c(F)nc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C22H23FN6O4S/c1-12-18(23)27-21(26-13-6-5-7-15(10-13)34(24,31)32)28-19(12)25-14-8-9-17-16(11-14)29(4)20(30)22(2,3)33-17/h5-11H,1-4H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyHECBBYZOWFPZHR-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.19
Rot. Bonds5

About 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58956279) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58956279
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c(F)nc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C22H23FN6O4S/c1-12-18(23)27-21(26-13-6-5-7-15(10-13)34(24,31)32)28-19(12)25-14-8-9-17-16(11-14)29(4)20(30)22(2,3)33-17/h5-11H,1-4H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyHECBBYZOWFPZHR-UHFFFAOYSA-N
XLogP3.19
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[4,5-dimethyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25061633
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 59150306
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
3-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047165
(8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 58496181
3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 175722161
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 159330796
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58956279) is 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1c(F)nc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)N(C)C(=O)C(C)(C)O2.
What is the InChIKey of 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HECBBYZOWFPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-12-18(23)27-21(26-13-6-5-7-15(10-13)34(24,31)32)28-19(12)25-14-8-9-17-16(11-14)29(4)20(30)22(2,3)33-17/h5-11H,1-4H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 486.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-methyl-6-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58956279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).