5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H23FN6O4S — CID 67047657

IUPAC5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C22H23FN6O4S/c1-3-8-29-17-9-14(6-7-18(17)33-12-20(29)30)26-21-16(23)11-25-22(28-21)27-15-5-4-13(2)19(10-15)34(24,31)32/h4-7,9-11H,3,8,12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyNCPCHZNCTHUHNM-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.19
Rot. Bonds7

About 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 67047657) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID67047657
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C22H23FN6O4S/c1-3-8-29-17-9-14(6-7-18(17)33-12-20(29)30)26-21-16(23)11-25-22(28-21)27-15-5-4-13(2)19(10-15)34(24,31)32/h4-7,9-11H,3,8,12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyNCPCHZNCTHUHNM-UHFFFAOYSA-N
XLogP3.19
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 67047657) is 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is CCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is NCPCHZNCTHUHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-3-8-29-17-9-14(6-7-18(17)33-12-20(29)30)26-21-16(23)11-25-22(28-21)27-15-5-4-13(2)19(10-15)34(24,31)32/h4-7,9-11H,3,8,12H2,1-2H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 486.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 67047657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).