(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

C17H24BrN5O3S — CID 59674031

IUPAC(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C17H24BrN5O3S/c1-11(17(2,3)25)21-15-14(18)10-20-16(23-15)22-12-4-6-13(7-5-12)27(19,26)9-8-24/h4-7,10-11,19,24-25H,8-9H2,1-3H3,(H2,20,21,22,23)/t11-,27?/m1/s1
InChIKeyWFNUAOKMXUQUHV-TYUJQUHCSA-N
MW458.38 g/mol
LogP2.95
Rot. Bonds8

About (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (PubChem CID 59674031) has the molecular formula C17H24BrN5O3S and a molecular weight of 458.38 g/mol. Its IUPAC name is (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
PubChem CID59674031
Molecular FormulaC17H24BrN5O3S
Molecular Weight458.38 g/mol
Exact Mass457.08
IUPAC Name(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C17H24BrN5O3S/c1-11(17(2,3)25)21-15-14(18)10-20-16(23-15)22-12-4-6-13(7-5-12)27(19,26)9-8-24/h4-7,10-11,19,24-25H,8-9H2,1-3H3,(H2,20,21,22,23)/t11-,27?/m1/s1
InChIKeyWFNUAOKMXUQUHV-TYUJQUHCSA-N
XLogP2.95
TPSA131.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-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 (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (CID 59674031) is (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is [H]N=S(=O)(CCO)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The InChIKey is WFNUAOKMXUQUHV-TYUJQUHCSA-N. The full InChI is InChI=1S/C17H24BrN5O3S/c1-11(17(2,3)25)21-15-14(18)10-20-16(23-15)22-12-4-6-13(7-5-12)27(19,26)9-8-24/h4-7,10-11,19,24-25H,8-9H2,1-3H3,(H2,20,21,22,23)/t11-,27?/m1/s1.
What are the key properties of (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol has a molecular weight of 458.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 59674031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).