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

C17H24BrN5O3S — CID 90654060

IUPAC(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1OC
InChIInChI=1S/C17H24BrN5O3S/c1-10(11(2)24)21-16-13(18)9-20-17(23-16)22-12-6-7-15(14(8-12)26-4)27(5,25)19-3/h6-11,24H,1-5H3,(H2,20,21,22,23)/t10-,11+,27?/m1/s1
InChIKeyIFRYUGXGLYZVSY-AXFCNIPNSA-N
MW458.38 g/mol
LogP3.26
Rot. Bonds7

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

(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 90654060) has the molecular formula C17H24BrN5O3S and a molecular weight of 458.38 g/mol. Its IUPAC name is (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID90654060
Molecular FormulaC17H24BrN5O3S
Molecular Weight458.38 g/mol
Exact Mass457.08
IUPAC Name(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol
SMILESCN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1OC
InChIInChI=1S/C17H24BrN5O3S/c1-10(11(2)24)21-16-13(18)9-20-17(23-16)22-12-6-7-15(14(8-12)26-4)27(5,25)19-3/h6-11,24H,1-5H3,(H2,20,21,22,23)/t10-,11+,27?/m1/s1
InChIKeyIFRYUGXGLYZVSY-AXFCNIPNSA-N
XLogP3.26
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
(2R,3R)-3-[[5-bromo-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
1-[5-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856649
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide
CID 87605819
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide
CID 162582525
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
CID 24856734

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol (CID 90654060) is (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]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)cc1OC.
What is the InChIKey of (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is IFRYUGXGLYZVSY-AXFCNIPNSA-N. The full InChI is InChI=1S/C17H24BrN5O3S/c1-10(11(2)24)21-16-13(18)9-20-17(23-16)22-12-6-7-15(14(8-12)26-4)27(5,25)19-3/h6-11,24H,1-5H3,(H2,20,21,22,23)/t10-,11+,27?/m1/s1.
What are the key properties of (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol?
(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 458.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 90654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).