4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

C19H26BrN5O3S — CID 58891351

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)ncc1Br
InChIInChI=1S/C19H26BrN5O3S/c1-12(2)17(11-26)24-18-16(20)10-21-19(25-18)23-14-5-7-15(8-6-14)29(27,28)22-9-13-3-4-13/h5-8,10,12-13,17,22,26H,3-4,9,11H2,1-2H3,(H2,21,23,24,25)/t17-/m0/s1
InChIKeyMSWSAELIPUGNJB-KRWDZBQOSA-N
MW484.42 g/mol
LogP3.10
Rot. Bonds10

About 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (PubChem CID 58891351) has the molecular formula C19H26BrN5O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
PubChem CID58891351
Molecular FormulaC19H26BrN5O3S
Molecular Weight484.42 g/mol
Exact Mass483.09
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)ncc1Br
InChIInChI=1S/C19H26BrN5O3S/c1-12(2)17(11-26)24-18-16(20)10-21-19(25-18)23-14-5-7-15(8-6-14)29(27,28)22-9-13-3-4-13/h5-8,10,12-13,17,22,26H,3-4,9,11H2,1-2H3,(H2,21,23,24,25)/t17-/m0/s1
InChIKeyMSWSAELIPUGNJB-KRWDZBQOSA-N
XLogP3.10
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)thiophene-2-sulfonamide
CID 58981853
5-[[5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl fluoride
CID 58891000
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 58891053
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 58890935
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 58890974
3-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzoic acid
CID 58891337
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide (CID 58891351) is 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is CC(C)[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
The InChIKey is MSWSAELIPUGNJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26BrN5O3S/c1-12(2)17(11-26)24-18-16(20)10-21-19(25-18)23-14-5-7-15(8-6-14)29(27,28)22-9-13-3-4-13/h5-8,10,12-13,17,22,26H,3-4,9,11H2,1-2H3,(H2,21,23,24,25)/t17-/m0/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide has a molecular weight of 484.42 g/mol, XLogP of 3.10, 10 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)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide is sourced from PubChem (CID 58891351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).