5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide

C22H25BrFN5O3S — CID 58890958

IUPAC5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3ccc(F)cc3)c2)ncc1Br
InChIInChI=1S/C22H25BrFN5O3S/c1-3-17(13-30)27-21-19(23)12-25-22(29-21)28-18-9-4-14(2)20(10-18)33(31,32)26-11-15-5-7-16(24)8-6-15/h4-10,12,17,26,30H,3,11,13H2,1-2H3,(H2,25,27,28,29)/t17-/m1/s1
InChIKeyCUHRYIWKILBNEK-QGZVFWFLSA-N
MW538.44 g/mol
LogP4.09
Rot. Bonds10

About 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide

5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide (PubChem CID 58890958) has the molecular formula C22H25BrFN5O3S and a molecular weight of 538.44 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
PubChem CID58890958
Molecular FormulaC22H25BrFN5O3S
Molecular Weight538.44 g/mol
Exact Mass537.08
IUPAC Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3ccc(F)cc3)c2)ncc1Br
InChIInChI=1S/C22H25BrFN5O3S/c1-3-17(13-30)27-21-19(23)12-25-22(29-21)28-18-9-4-14(2)20(10-18)33(31,32)26-11-15-5-7-16(24)8-6-15/h4-10,12,17,26,30H,3,11,13H2,1-2H3,(H2,25,27,28,29)/t17-/m1/s1
InChIKeyCUHRYIWKILBNEK-QGZVFWFLSA-N
XLogP4.09
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide (CID 58890958) is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3ccc(F)cc3)c2)ncc1Br.
What is the InChIKey of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is CUHRYIWKILBNEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25BrFN5O3S/c1-3-17(13-30)27-21-19(23)12-25-22(29-21)28-18-9-4-14(2)20(10-18)33(31,32)26-11-15-5-7-16(24)8-6-15/h4-10,12,17,26,30H,3,11,13H2,1-2H3,(H2,25,27,28,29)/t17-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide?
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 538.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58890958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).