4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide

C17H18BrF6N5O3S — CID 58646403

IUPAC4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Nc1nc(Nc2cc(C(F)(F)F)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br)C(C)(C)O
InChIInChI=1S/C17H18BrF6N5O3S/c1-7(15(2,3)30)27-13-11(18)6-26-14(29-13)28-8-4-9(16(19,20)21)12(33(25,31)32)10(5-8)17(22,23)24/h4-7,30H,1-3H3,(H2,25,31,32)(H2,26,27,28,29)/t7-/m1/s1
InChIKeyCTHCBBXBLHNDBI-SSDOTTSWSA-N
MW566.32 g/mol
LogP4.24
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 58646403) has the molecular formula C17H18BrF6N5O3S and a molecular weight of 566.32 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
PubChem CID58646403
Molecular FormulaC17H18BrF6N5O3S
Molecular Weight566.32 g/mol
Exact Mass565.02
IUPAC Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Nc1nc(Nc2cc(C(F)(F)F)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br)C(C)(C)O
InChIInChI=1S/C17H18BrF6N5O3S/c1-7(15(2,3)30)27-13-11(18)6-26-14(29-13)28-8-4-9(16(19,20)21)12(33(25,31)32)10(5-8)17(22,23)24/h4-7,30H,1-3H3,(H2,25,31,32)(H2,26,27,28,29)/t7-/m1/s1
InChIKeyCTHCBBXBLHNDBI-SSDOTTSWSA-N
XLogP4.24
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.32
LogP ≤ 54.24
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]-2,6-bis(trifluoromethyl)benzenesulfonamide 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-tert-butyl-6-methylbenzenesulfonamide
CID 58646455
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]benzenesulfonamide
CID 71732381
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,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646423
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide
CID 58646442
(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,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide
CID 162582525
2-bromo-4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-6-cyanobenzenesulfonamide
CID 58646419
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]-2,6-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide (CID 58646403) is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide is C[C@@H](Nc1nc(Nc2cc(C(F)(F)F)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br)C(C)(C)O.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is CTHCBBXBLHNDBI-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H18BrF6N5O3S/c1-7(15(2,3)30)27-13-11(18)6-26-14(29-13)28-8-4-9(16(19,20)21)12(33(25,31)32)10(5-8)17(22,23)24/h4-7,30H,1-3H3,(H2,25,31,32)(H2,26,27,28,29)/t7-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 566.32 g/mol, XLogP of 4.24, 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]-2,6-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58646403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).