4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide

C16H22BrN5O3S — CID 142188502

IUPAC4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
SMILESCOCC(C)Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br
InChIInChI=1S/C16H22BrN5O3S/c1-11(10-25-2)20-15-14(17)9-18-16(22-15)21-12-3-5-13(6-4-12)26(24)19-7-8-23/h3-6,9,11,19,23H,7-8,10H2,1-2H3,(H2,18,20,21,22)
InChIKeyXYOLPUZZNZKQQZ-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.03
Rot. Bonds10

About 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide

4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide (PubChem CID 142188502) has the molecular formula C16H22BrN5O3S and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide.

Molecular Properties

Compound Name4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
PubChem CID142188502
Molecular FormulaC16H22BrN5O3S
Molecular Weight444.36 g/mol
Exact Mass443.06
IUPAC Name4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide
SMILESCOCC(C)Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br
InChIInChI=1S/C16H22BrN5O3S/c1-11(10-25-2)20-15-14(17)9-18-16(22-15)21-12-3-5-13(6-4-12)26(24)19-7-8-23/h3-6,9,11,19,23H,7-8,10H2,1-2H3,(H2,18,20,21,22)
InChIKeyXYOLPUZZNZKQQZ-UHFFFAOYSA-N
XLogP2.03
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-bromo-2-[4-(2-hydroxyethylsulfinamoyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanoate
CID 142188357
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
(2R,3R)-3-[[5-bromo-2-[4-[[4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59764119
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
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-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
4-bromo-N-(2-hydroxyethyl)benzenesulfinamide
CID 156509952
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 58890935

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The IUPAC name of 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide (CID 142188502) is 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide.
What is the SMILES notation for 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The canonical SMILES for 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide is COCC(C)Nc1nc(Nc2ccc(S(=O)NCCO)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
The InChIKey is XYOLPUZZNZKQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O3S/c1-11(10-25-2)20-15-14(17)9-18-16(22-15)21-12-3-5-13(6-4-12)26(24)19-7-8-23/h3-6,9,11,19,23H,7-8,10H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide?
4-[[5-bromo-4-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide has a molecular weight of 444.36 g/mol, XLogP of 2.03, 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-(1-methoxypropan-2-ylamino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfinamide is sourced from PubChem (CID 142188502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).