(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol

C16H22BrN5O3S — CID 59674051

IUPAC(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILES[H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O3S/c1-10(11(2)24)20-15-14(17)9-19-16(22-15)21-12-3-5-13(6-4-12)26(18,25)8-7-23/h3-6,9-11,18,23-24H,7-8H2,1-2H3,(H2,19,20,21,22)/t10-,11-,26?/m1/s1
InChIKeyKJSJBGZSEZVHMS-ZNTSSAEJSA-N
MW444.36 g/mol
LogP2.56
Rot. Bonds8

About (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol

(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59674051) has the molecular formula C16H22BrN5O3S and a molecular weight of 444.36 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59674051
Molecular FormulaC16H22BrN5O3S
Molecular Weight444.36 g/mol
Exact Mass443.06
IUPAC Name(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILES[H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O3S/c1-10(11(2)24)20-15-14(17)9-19-16(22-15)21-12-3-5-13(6-4-12)26(18,25)8-7-23/h3-6,9-11,18,23-24H,7-8H2,1-2H3,(H2,19,20,21,22)/t10-,11-,26?/m1/s1
InChIKeyKJSJBGZSEZVHMS-ZNTSSAEJSA-N
XLogP2.56
TPSA131.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol 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 (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59674051) is (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is [H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is KJSJBGZSEZVHMS-ZNTSSAEJSA-N. The full InChI is InChI=1S/C16H22BrN5O3S/c1-10(11(2)24)20-15-14(17)9-19-16(22-15)21-12-3-5-13(6-4-12)26(18,25)8-7-23/h3-6,9-11,18,23-24H,7-8H2,1-2H3,(H2,19,20,21,22)/t10-,11-,26?/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 444.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59674051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).