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

C15H20BrN5O2S — CID 59674006

IUPAC(2R,3R)-3-[[5-bromo-2-[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)cc1
InChIInChI=1S/C15H20BrN5O2S/c1-9(10(2)22)19-14-13(16)8-18-15(21-14)20-11-4-6-12(7-5-11)24(3,17)23/h4-10,17,22H,1-3H3,(H2,18,19,20,21)/t9-,10-,24?/m1/s1
InChIKeyQFUXJZMXUXQIIB-FXBGSENESA-N
MW414.33 g/mol
LogP3.20
Rot. Bonds6

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

(2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 59674006) has the molecular formula C15H20BrN5O2S and a molecular weight of 414.33 g/mol. Its IUPAC name is (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID59674006
Molecular FormulaC15H20BrN5O2S
Molecular Weight414.33 g/mol
Exact Mass413.05
IUPAC Name(2R,3R)-3-[[5-bromo-2-[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)cc1
InChIInChI=1S/C15H20BrN5O2S/c1-9(10(2)22)19-14-13(16)8-18-15(21-14)20-11-4-6-12(7-5-11)24(3,17)23/h4-10,17,22H,1-3H3,(H2,18,19,20,21)/t9-,10-,24?/m1/s1
InChIKeyQFUXJZMXUXQIIB-FXBGSENESA-N
XLogP3.20
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

ZK-304709
CID 58890996
4-((5-Bromo-4-(((1R)-2-hydroxy-1-methylethyl)amino)pyrimidin-2-yl)amino)benzenesulfonamide hydrochloride
CID 131801086
(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 71732474
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185734
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185735
(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59673985
ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 59673986
(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59673987
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol
CID 59673994
(RS)-S-(4-{[5-bromo-4-(isopropylamino)pyrimidin-2-yl]amino}phenyl)-S-methyl sulfoximide
CID 59674001
1-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpropan-2-ol
CID 59674003
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
CID 59674004

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol (CID 59674006) is (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[5-bromo-2-[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)cc1.
What is the InChIKey of (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is QFUXJZMXUXQIIB-FXBGSENESA-N. The full InChI is InChI=1S/C15H20BrN5O2S/c1-9(10(2)22)19-14-13(16)8-18-15(21-14)20-11-4-6-12(7-5-11)24(3,17)23/h4-10,17,22H,1-3H3,(H2,18,19,20,21)/t9-,10-,24?/m1/s1.
What are the key properties of (2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol?
(2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 414.33 g/mol, XLogP of 3.20, 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-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 59674006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).