5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide

C22H33BrN6O3S — CID 58890976

IUPAC5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCCN3CCCCC3)c2)ncc1Br
InChIInChI=1S/C22H33BrN6O3S/c1-3-17(15-30)26-21-19(23)14-24-22(28-21)27-18-8-7-16(2)20(13-18)33(31,32)25-9-12-29-10-5-4-6-11-29/h7-8,13-14,17,25,30H,3-6,9-12,15H2,1-2H3,(H2,24,26,27,28)/t17-/m1/s1
InChIKeyWELWTYKOXICFEL-QGZVFWFLSA-N
MW541.52 g/mol
LogP3.24
Rot. Bonds11

About 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide

5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 58890976) has the molecular formula C22H33BrN6O3S and a molecular weight of 541.52 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID58890976
Molecular FormulaC22H33BrN6O3S
Molecular Weight541.52 g/mol
Exact Mass540.15
IUPAC Name5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCCN3CCCCC3)c2)ncc1Br
InChIInChI=1S/C22H33BrN6O3S/c1-3-17(15-30)26-21-19(23)14-24-22(28-21)27-18-8-7-16(2)20(13-18)33(31,32)25-9-12-29-10-5-4-6-11-29/h7-8,13-14,17,25,30H,3-6,9-12,15H2,1-2H3,(H2,24,26,27,28)/t17-/m1/s1
InChIKeyWELWTYKOXICFEL-QGZVFWFLSA-N
XLogP3.24
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide 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]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 58890976) is 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(C)c(S(=O)(=O)NCCN3CCCCC3)c2)ncc1Br.
What is the InChIKey of 5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is WELWTYKOXICFEL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33BrN6O3S/c1-3-17(15-30)26-21-19(23)14-24-22(28-21)27-18-8-7-16(2)20(13-18)33(31,32)25-9-12-29-10-5-4-6-11-29/h7-8,13-14,17,25,30H,3-6,9-12,15H2,1-2H3,(H2,24,26,27,28)/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-(2-piperidin-1-ylethyl)benzenesulfonamide?
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 541.52 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 58890976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).