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

C20H30BrN5O3S — CID 58646455

IUPAC4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C20H30BrN5O3S/c1-11-8-13(9-14(19(3,4)5)16(11)30(22,28)29)25-18-23-10-15(21)17(26-18)24-12(2)20(6,7)27/h8-10,12,27H,1-7H3,(H2,22,28,29)(H2,23,24,25,26)/t12-/m1/s1
InChIKeyXKEWDYBZKCKTIO-GFCCVEGCSA-N
MW500.46 g/mol
LogP3.81
Rot. Bonds6

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

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide (PubChem CID 58646455) has the molecular formula C20H30BrN5O3S and a molecular weight of 500.46 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
PubChem CID58646455
Molecular FormulaC20H30BrN5O3S
Molecular Weight500.46 g/mol
Exact Mass499.13
IUPAC Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
SMILESCc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C20H30BrN5O3S/c1-11-8-13(9-14(19(3,4)5)16(11)30(22,28)29)25-18-23-10-15(21)17(26-18)24-12(2)20(6,7)27/h8-10,12,27H,1-7H3,(H2,22,28,29)(H2,23,24,25,26)/t12-/m1/s1
InChIKeyXKEWDYBZKCKTIO-GFCCVEGCSA-N
XLogP3.81
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide with MolForge

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Related Compounds

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
CID 58646507
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
(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59674027
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
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
(2R,3R)-3-[[5-bromo-2-[3-methyl-4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674044
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
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646423
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000

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-tert-butyl-6-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide (CID 58646455) is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-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-tert-butyl-6-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide is Cc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc(C(C)(C)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-tert-butyl-6-methylbenzenesulfonamide?
The InChIKey is XKEWDYBZKCKTIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H30BrN5O3S/c1-11-8-13(9-14(19(3,4)5)16(11)30(22,28)29)25-18-23-10-15(21)17(26-18)24-12(2)20(6,7)27/h8-10,12,27H,1-7H3,(H2,22,28,29)(H2,23,24,25,26)/t12-/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-tert-butyl-6-methylbenzenesulfonamide?
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide has a molecular weight of 500.46 g/mol, XLogP of 3.81, 6 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-tert-butyl-6-methylbenzenesulfonamide is sourced from PubChem (CID 58646455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).