4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide

C13H16BrN5O2S — CID 122185734

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@H](CO)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C13H16BrN5O2S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)22(15)21/h2-6,8,20H,7,15H2,1H3,(H2,16,17,18,19)/t8-,22?/m1/s1
InChIKeyVYBXBFJBJFGIHE-CLDGFBLDSA-N
MW386.28 g/mol
LogP1.76
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide (PubChem CID 122185734) has the molecular formula C13H16BrN5O2S and a molecular weight of 386.28 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
PubChem CID122185734
Molecular FormulaC13H16BrN5O2S
Molecular Weight386.28 g/mol
Exact Mass385.02
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@H](CO)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C13H16BrN5O2S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)22(15)21/h2-6,8,20H,7,15H2,1H3,(H2,16,17,18,19)/t8-,22?/m1/s1
InChIKeyVYBXBFJBJFGIHE-CLDGFBLDSA-N
XLogP1.76
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide 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 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide (CID 122185734) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide is C[C@H](CO)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The InChIKey is VYBXBFJBJFGIHE-CLDGFBLDSA-N. The full InChI is InChI=1S/C13H16BrN5O2S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)22(15)21/h2-6,8,20H,7,15H2,1H3,(H2,16,17,18,19)/t8-,22?/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide has a molecular weight of 386.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 122185734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).