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

C15H20BrN5O3S — CID 71732381

IUPAC4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(C)(C)O
InChIInChI=1S/C15H20BrN5O3S/c1-9(15(2,3)22)19-13-12(16)8-18-14(21-13)20-10-4-6-11(7-5-10)25(17,23)24/h4-9,22H,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t9-/m1/s1
InChIKeyVPYOPYDJTQEJRA-SECBINFHSA-N
MW430.33 g/mol
LogP2.20
Rot. Bonds6

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

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71732381) has the molecular formula C15H20BrN5O3S and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71732381
Molecular FormulaC15H20BrN5O3S
Molecular Weight430.33 g/mol
Exact Mass429.05
IUPAC Name4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br)C(C)(C)O
InChIInChI=1S/C15H20BrN5O3S/c1-9(15(2,3)22)19-13-12(16)8-18-14(21-13)20-10-4-6-11(7-5-10)25(17,23)24/h4-9,22H,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t9-/m1/s1
InChIKeyVPYOPYDJTQEJRA-SECBINFHSA-N
XLogP2.20
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.20
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]benzenesulfonamide with MolForge

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Related Compounds

(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59674027
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
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)-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]-2-tert-butyl-6-methylbenzenesulfonamide
CID 58646455
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
CID 58646507
(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide
CID 25032364
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721

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]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71732381) is 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is C[C@@H](Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)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]benzenesulfonamide?
The InChIKey is VPYOPYDJTQEJRA-SECBINFHSA-N. The full InChI is InChI=1S/C15H20BrN5O3S/c1-9(15(2,3)22)19-13-12(16)8-18-14(21-13)20-10-4-6-11(7-5-10)25(17,23)24/h4-9,22H,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t9-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 430.33 g/mol, XLogP of 2.20, 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]benzenesulfonamide is sourced from PubChem (CID 71732381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).