5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C23H25FN6O5S — CID 68872604

IUPAC5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H25FN6O5S/c1-15-2-3-17(12-20(15)36(25,32)33)28-23-26-13-19(24)22(29-23)27-16-4-6-18(7-5-16)35-14-21(31)30-8-10-34-11-9-30/h2-7,12-13H,8-11,14H2,1H3,(H2,25,32,33)(H2,26,27,28,29)
InChIKeyPKHZOBQYJQPMCU-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.30
Rot. Bonds8

About 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68872604) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68872604
Molecular FormulaC23H25FN6O5S
Molecular Weight516.56 g/mol
Exact Mass516.16
IUPAC Name5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H25FN6O5S/c1-15-2-3-17(12-20(15)36(25,32)33)28-23-26-13-19(24)22(29-23)27-16-4-6-18(7-5-16)35-14-21(31)30-8-10-34-11-9-30/h2-7,12-13H,8-11,14H2,1H3,(H2,25,32,33)(H2,26,27,28,29)
InChIKeyPKHZOBQYJQPMCU-UHFFFAOYSA-N
XLogP2.30
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68872604) is 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N4CCOCC4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is PKHZOBQYJQPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5S/c1-15-2-3-17(12-20(15)36(25,32)33)28-23-26-13-19(24)22(29-23)27-16-4-6-18(7-5-16)35-14-21(31)30-8-10-34-11-9-30/h2-7,12-13H,8-11,14H2,1H3,(H2,25,32,33)(H2,26,27,28,29).
What are the key properties of 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 516.56 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).