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

C16H22BrN5O2S — CID 59674078

IUPAC(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O2S/c1-10(11(2)23)20-15-14(17)9-19-16(22-15)21-12-5-7-13(8-6-12)25(4,24)18-3/h5-11,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1
InChIKeyGEICEYBJACBCSI-UNCRRSRJSA-N
MW428.36 g/mol
LogP3.25
Rot. Bonds6

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

(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59674078) has the molecular formula C16H22BrN5O2S and a molecular weight of 428.36 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59674078
Molecular FormulaC16H22BrN5O2S
Molecular Weight428.36 g/mol
Exact Mass427.07
IUPAC Name(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O2S/c1-10(11(2)23)20-15-14(17)9-19-16(22-15)21-12-5-7-13(8-6-12)25(4,24)18-3/h5-11,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1
InChIKeyGEICEYBJACBCSI-UNCRRSRJSA-N
XLogP3.25
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59674078) is (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is CN=S(C)(=O)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-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is GEICEYBJACBCSI-UNCRRSRJSA-N. The full InChI is InChI=1S/C16H22BrN5O2S/c1-10(11(2)23)20-15-14(17)9-19-16(22-15)21-12-5-7-13(8-6-12)25(4,24)18-3/h5-11,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 428.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59674078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).