methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate

C18H24BrN5O4S — CID 142188357

IUPACmethyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br)C(C)C
InChIInChI=1S/C18H24BrN5O4S/c1-11(2)15(17(26)28-3)23-16-14(19)10-20-18(24-16)22-12-4-6-13(7-5-12)29(27)21-8-9-25/h4-7,10-11,15,21,25H,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyADFQHORWUABTQT-UHFFFAOYSA-N
MW486.39 g/mol
LogP2.20
Rot. Bonds10

About methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate

methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate (PubChem CID 142188357) has the molecular formula C18H24BrN5O4S and a molecular weight of 486.39 g/mol. Its IUPAC name is methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate
PubChem CID142188357
Molecular FormulaC18H24BrN5O4S
Molecular Weight486.39 g/mol
Exact Mass485.07
IUPAC Namemethyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br)C(C)C
InChIInChI=1S/C18H24BrN5O4S/c1-11(2)15(17(26)28-3)23-16-14(19)10-20-18(24-16)22-12-4-6-13(7-5-12)29(27)21-8-9-25/h4-7,10-11,15,21,25H,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyADFQHORWUABTQT-UHFFFAOYSA-N
XLogP2.20
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
CID 142188502
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347577
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate (CID 142188357) is methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate is COC(=O)C(Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br)C(C)C.
What is the InChIKey of methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The InChIKey is ADFQHORWUABTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O4S/c1-11(2)15(17(26)28-3)23-16-14(19)10-20-18(24-16)22-12-4-6-13(7-5-12)29(27)21-8-9-25/h4-7,10-11,15,21,25H,8-9H2,1-3H3,(H2,20,22,23,24).
What are the key properties of methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate?
methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate has a molecular weight of 486.39 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 142188357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).