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

C16H22BrN5O2S — CID 59674044

IUPAC(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1C
InChIInChI=1S/C16H22BrN5O2S/c1-9-7-12(5-6-14(9)25(4,18)24)21-16-19-8-13(17)15(22-16)20-10(2)11(3)23/h5-8,10-11,18,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1
InChIKeyGJVPWZGJUOVEBA-UNCRRSRJSA-N
MW428.36 g/mol
LogP3.51
Rot. Bonds6

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

(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59674044) has the molecular formula C16H22BrN5O2S and a molecular weight of 428.36 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59674044
Molecular FormulaC16H22BrN5O2S
Molecular Weight428.36 g/mol
Exact Mass427.07
IUPAC Name(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1C
InChIInChI=1S/C16H22BrN5O2S/c1-9-7-12(5-6-14(9)25(4,18)24)21-16-19-8-13(17)15(22-16)20-10(2)11(3)23/h5-8,10-11,18,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1
InChIKeyGJVPWZGJUOVEBA-UNCRRSRJSA-N
XLogP3.51
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59674044) is (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1C.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is GJVPWZGJUOVEBA-UNCRRSRJSA-N. The full InChI is InChI=1S/C16H22BrN5O2S/c1-9-7-12(5-6-14(9)25(4,18)24)21-16-19-8-13(17)15(22-16)20-10(2)11(3)23/h5-8,10-11,18,23H,1-4H3,(H2,19,20,21,22)/t10-,11-,25?/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 428.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59674044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).