4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide

C18H26BrN5O3S — CID 58646507

IUPAC4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
SMILESCCc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C18H26BrN5O3S/c1-6-12-8-13(7-10(2)15(12)28(20,26)27)23-17-21-9-14(19)16(24-17)22-11(3)18(4,5)25/h7-9,11,25H,6H2,1-5H3,(H2,20,26,27)(H2,21,22,23,24)/t11-/m1/s1
InChIKeyNYUKYUMGYGOHJR-LLVKDONJSA-N
MW472.41 g/mol
LogP3.07
Rot. Bonds7

About 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide (PubChem CID 58646507) has the molecular formula C18H26BrN5O3S and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
PubChem CID58646507
Molecular FormulaC18H26BrN5O3S
Molecular Weight472.41 g/mol
Exact Mass471.09
IUPAC Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
SMILESCCc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C)c1S(N)(=O)=O
InChIInChI=1S/C18H26BrN5O3S/c1-6-12-8-13(7-10(2)15(12)28(20,26)27)23-17-21-9-14(19)16(24-17)22-11(3)18(4,5)25/h7-9,11,25H,6H2,1-5H3,(H2,20,26,27)(H2,21,22,23,24)/t11-/m1/s1
InChIKeyNYUKYUMGYGOHJR-LLVKDONJSA-N
XLogP3.07
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
CID 58646455
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646403
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
CID 24856734
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide
CID 58646417
(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59674027
2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
CID 58646419
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide
CID 173083669

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide (CID 58646507) is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide is CCc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C)c1S(N)(=O)=O.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide?
The InChIKey is NYUKYUMGYGOHJR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H26BrN5O3S/c1-6-12-8-13(7-10(2)15(12)28(20,26)27)23-17-21-9-14(19)16(24-17)22-11(3)18(4,5)25/h7-9,11,25H,6H2,1-5H3,(H2,20,26,27)(H2,21,22,23,24)/t11-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide?
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide has a molecular weight of 472.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide is sourced from PubChem (CID 58646507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).