5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C14H18BrN5O3S — CID 58891290

IUPAC5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1S(N)(=O)=O
InChIInChI=1S/C14H18BrN5O3S/c1-8-3-4-10(5-12(8)24(16,22)23)19-14-17-6-11(15)13(20-14)18-9(2)7-21/h3-6,9,21H,7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20)/t9-/m1/s1
InChIKeyRCHUWKVPZDDOGQ-SECBINFHSA-N
MW416.30 g/mol
LogP1.73
Rot. Bonds6

About 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 58891290) has the molecular formula C14H18BrN5O3S and a molecular weight of 416.30 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID58891290
Molecular FormulaC14H18BrN5O3S
Molecular Weight416.30 g/mol
Exact Mass415.03
IUPAC Name5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1S(N)(=O)=O
InChIInChI=1S/C14H18BrN5O3S/c1-8-3-4-10(5-12(8)24(16,22)23)19-14-17-6-11(15)13(20-14)18-9(2)7-21/h3-6,9,21H,7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20)/t9-/m1/s1
InChIKeyRCHUWKVPZDDOGQ-SECBINFHSA-N
XLogP1.73
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000
(2R)-2-[[5-bromo-2-[3-[[(6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-methylidene-oxo-λ6-sulfanyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143277171
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]thiophene-2-sulfonyl fluoride
CID 58981909
2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
CID 58646419
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
CID 58890928
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 58890958
5-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 58890976
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide
CID 58646417
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 58890935
2-[[5-bromo-2-[3-[(3,4-dihydropyridin-5-ylmethylamino)methyl]-4-methylanilino]pyrimidin-4-yl]amino]propan-1-ol;carbon dioxide
CID 142188303

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 58891290) is 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is RCHUWKVPZDDOGQ-SECBINFHSA-N. The full InChI is InChI=1S/C14H18BrN5O3S/c1-8-3-4-10(5-12(8)24(16,22)23)19-14-17-6-11(15)13(20-14)18-9(2)7-21/h3-6,9,21H,7H2,1-2H3,(H2,16,22,23)(H2,17,18,19,20)/t9-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 416.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 58891290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).