N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide

C17H23BrN6O3S — CID 87605819

IUPACN-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2cccc(NC(=O)S(C)(C)N=O)c2)ncc1Br
InChIInChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-6-5-7-13(8-12)22-17(26)28(3,4)24-27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1
InChIKeyLKLGXUMLBCFFLW-GHMZBOCLSA-N
MW471.38 g/mol
LogP4.44
Rot. Bonds7

About N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide

N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide (PubChem CID 87605819) has the molecular formula C17H23BrN6O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide
PubChem CID87605819
Molecular FormulaC17H23BrN6O3S
Molecular Weight471.38 g/mol
Exact Mass470.07
IUPAC NameN-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2cccc(NC(=O)S(C)(C)N=O)c2)ncc1Br
InChIInChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-6-5-7-13(8-12)22-17(26)28(3,4)24-27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1
InChIKeyLKLGXUMLBCFFLW-GHMZBOCLSA-N
XLogP4.44
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
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-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
(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-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764095
(2S,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)-3-methoxyanilino]pyrimidin-4-yl]amino]butan-2-ol
CID 90654060
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 58891337
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide?
The IUPAC name of 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) is N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide.
What is the SMILES notation for N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide?
The canonical SMILES for N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide is C[C@@H](O)[C@@H](C)Nc1nc(Nc2cccc(NC(=O)S(C)(C)N=O)c2)ncc1Br.
What is the InChIKey of N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide?
The InChIKey is LKLGXUMLBCFFLW-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H23BrN6O3S/c1-10(11(2)25)20-15-14(18)9-19-16(23-15)21-12-6-5-7-13(8-12)22-17(26)28(3,4)24-27/h5-11,25H,1-4H3,(H,22,26)(H2,19,20,21,23)/t10-,11-/m1/s1.
What are the key properties of N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide?
N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide has a molecular weight of 471.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-1-[dimethyl(nitroso)-λ4-sulfanyl]formamide is sourced from PubChem (CID 87605819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).