5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride

C16H20BrFN4O3S — CID 58891000

IUPAC5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](CO)C(C)C)n2)cc1S(=O)(=O)F
InChIInChI=1S/C16H20BrFN4O3S/c1-9(2)13(8-23)21-15-12(17)7-19-16(22-15)20-11-5-4-10(3)14(6-11)26(18,24)25/h4-7,9,13,23H,8H2,1-3H3,(H2,19,20,21,22)/t13-/m1/s1
InChIKeyNLPUGGFGJUJZMQ-CYBMUJFWSA-N
MW447.33 g/mol
LogP3.38
Rot. Bonds7

About 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride

5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride (PubChem CID 58891000) has the molecular formula C16H20BrFN4O3S and a molecular weight of 447.33 g/mol. Its IUPAC name is 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
PubChem CID58891000
Molecular FormulaC16H20BrFN4O3S
Molecular Weight447.33 g/mol
Exact Mass446.04
IUPAC Name5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
SMILESCc1ccc(Nc2ncc(Br)c(N[C@H](CO)C(C)C)n2)cc1S(=O)(=O)F
InChIInChI=1S/C16H20BrFN4O3S/c1-9(2)13(8-23)21-15-12(17)7-19-16(22-15)20-11-5-4-10(3)14(6-11)26(18,24)25/h4-7,9,13,23H,8H2,1-3H3,(H2,19,20,21,22)/t13-/m1/s1
InChIKeyNLPUGGFGJUJZMQ-CYBMUJFWSA-N
XLogP3.38
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 58891337
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351
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-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 58891281
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
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]thiophene-2-sulfonyl fluoride
CID 58981909
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride?
The IUPAC name of 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride (CID 58891000) is 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride.
What is the SMILES notation for 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride?
The canonical SMILES for 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride is Cc1ccc(Nc2ncc(Br)c(N[C@H](CO)C(C)C)n2)cc1S(=O)(=O)F.
What is the InChIKey of 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride?
The InChIKey is NLPUGGFGJUJZMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20BrFN4O3S/c1-9(2)13(8-23)21-15-12(17)7-19-16(22-15)20-11-5-4-10(3)14(6-11)26(18,24)25/h4-7,9,13,23H,8H2,1-3H3,(H2,19,20,21,22)/t13-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride?
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride has a molecular weight of 447.33 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride is sourced from PubChem (CID 58891000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).