(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

C17H24BrN5O2S — CID 90654067

IUPAC(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1C
InChIInChI=1S/C17H24BrN5O2S/c1-10-8-12(6-7-14(10)26(5,19)25)22-16-20-9-13(18)15(23-16)21-11(2)17(3,4)24/h6-9,11,19,24H,1-5H3,(H2,20,21,22,23)/t11-,26?/m0/s1
InChIKeyGKJRCQIJVHMRJB-AIGWJHGLSA-N
MW442.38 g/mol
LogP3.90
Rot. Bonds6

About (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (PubChem CID 90654067) has the molecular formula C17H24BrN5O2S and a molecular weight of 442.38 g/mol. Its IUPAC name is (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
PubChem CID90654067
Molecular FormulaC17H24BrN5O2S
Molecular Weight442.38 g/mol
Exact Mass441.08
IUPAC Name(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1C
InChIInChI=1S/C17H24BrN5O2S/c1-10-8-12(6-7-14(10)26(5,19)25)22-16-20-9-13(18)15(23-16)21-11(2)17(3,4)24/h6-9,11,19,24H,1-5H3,(H2,20,21,22,23)/t11-,26?/m0/s1
InChIKeyGKJRCQIJVHMRJB-AIGWJHGLSA-N
XLogP3.90
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (CID 90654067) is (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1C.
What is the InChIKey of (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The InChIKey is GKJRCQIJVHMRJB-AIGWJHGLSA-N. The full InChI is InChI=1S/C17H24BrN5O2S/c1-10-8-12(6-7-14(10)26(5,19)25)22-16-20-9-13(18)15(23-16)21-11(2)17(3,4)24/h6-9,11,19,24H,1-5H3,(H2,20,21,22,23)/t11-,26?/m0/s1.
What are the key properties of (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
(3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol has a molecular weight of 442.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 90654067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).