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371775-73-4 molecular structure
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tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 163422
Molecular Formular: C28H38FN3O6S
Molecular Mass: 563.6812232
Monoisotopic Mass: 563.24653517
SMILES and InChIs

SMILES:
n1c(nc(c(c1c1ccc(cc1)F)/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)NS(=O)(=O)C
Canonical SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)NS(=O)(=O)C)C(C)C)OC(O1)(C)C
InChI:
InChI=1S/C28H38FN3O6S/c1-17(2)24-22(25(18-9-11-19(29)12-10-18)31-26(30-24)32-39(8,34)35)14-13-20-15-21(37-28(6,7)36-20)16-23(33)38-27(3,4)5/h9-14,17,20-21H,15-16H2,1-8H3,(H,30,31,32)/b14-13+/t20-,21-/m1/s1
InChIKey:
POGQSTILWBTFOJ-SVKRATOZSA-N

Cite this record

CBID:163422 http://www.chembase.cn/molecule-163422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
IUPAC Traditional name
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonamidopyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
(4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
tert-Butyl-7-[4-(4-fluorophenyl)-6-isopropyl-2-mesylaminopyrimidin-5-yl]-(3R,5S)-isopropylidine-(E)-6-heptenoate
CAS Number
371775-73-4
PubChem SID
162257557
PubChem CID
71314428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691759 external link Add to cart
PubChem 71314428 external link
Data Source Data ID Price
TRC
B691759 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4035378  H Acceptors
H Donor LogD (pH = 5.5) 4.5566006 
LogD (pH = 7.4) 3.8919976  Log P 4.6015625 
Molar Refractivity 147.3233 cm3 Polarizability 58.807323 Å3
Polar Surface Area 116.71 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
96-98°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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