4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C16H23N5O3S — CID 58890940

IUPAC4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1N[C@@H](CO)C(C)C
InChIInChI=1S/C16H23N5O3S/c1-10(2)14(9-22)20-15-11(3)8-18-16(21-15)19-12-4-6-13(7-5-12)25(17,23)24/h4-8,10,14,22H,9H2,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t14-/m0/s1
InChIKeyFYENQBHBKNZQNP-AWEZNQCLSA-N
MW365.46 g/mol
LogP1.60
Rot. Bonds7

About 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58890940) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58890940
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1N[C@@H](CO)C(C)C
InChIInChI=1S/C16H23N5O3S/c1-10(2)14(9-22)20-15-11(3)8-18-16(21-15)19-12-4-6-13(7-5-12)25(17,23)24/h4-8,10,14,22H,9H2,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t14-/m0/s1
InChIKeyFYENQBHBKNZQNP-AWEZNQCLSA-N
XLogP1.60
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891102
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-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820838
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891292
3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 142188400

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 58890940) is 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1N[C@@H](CO)C(C)C.
What is the InChIKey of 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FYENQBHBKNZQNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-10(2)14(9-22)20-15-11(3)8-18-16(21-15)19-12-4-6-13(7-5-12)25(17,23)24/h4-8,10,14,22H,9H2,1-3H3,(H2,17,23,24)(H2,18,19,20,21)/t14-/m0/s1.
What are the key properties of 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 365.46 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58890940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).