5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C23H25BrF3N5O3S — CID 58891003

IUPAC5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)ncc1Br
InChIInChI=1S/C23H25BrF3N5O3S/c1-3-17(13-33)30-21-19(24)12-28-22(32-21)31-18-8-7-14(2)20(10-18)36(34,35)29-11-15-5-4-6-16(9-15)23(25,26)27/h4-10,12,17,29,33H,3,11,13H2,1-2H3,(H2,28,30,31,32)/t17-/m1/s1
InChIKeyPZUBCNYUFQIMFT-QGZVFWFLSA-N
MW588.45 g/mol
LogP4.97
Rot. Bonds10

About 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 58891003) has the molecular formula C23H25BrF3N5O3S and a molecular weight of 588.45 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID58891003
Molecular FormulaC23H25BrF3N5O3S
Molecular Weight588.45 g/mol
Exact Mass587.08
IUPAC Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)ncc1Br
InChIInChI=1S/C23H25BrF3N5O3S/c1-3-17(13-33)30-21-19(24)12-28-22(32-21)31-18-8-7-14(2)20(10-18)36(34,35)29-11-15-5-4-6-16(9-15)23(25,26)27/h4-10,12,17,29,33H,3,11,13H2,1-2H3,(H2,28,30,31,32)/t17-/m1/s1
InChIKeyPZUBCNYUFQIMFT-QGZVFWFLSA-N
XLogP4.97
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.45
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 58891003) is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)ncc1Br.
What is the InChIKey of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is PZUBCNYUFQIMFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25BrF3N5O3S/c1-3-17(13-33)30-21-19(24)12-28-22(32-21)31-18-8-7-14(2)20(10-18)36(34,35)29-11-15-5-4-6-16(9-15)23(25,26)27/h4-10,12,17,29,33H,3,11,13H2,1-2H3,(H2,28,30,31,32)/t17-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 588.45 g/mol, XLogP of 4.97, 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]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58891003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).