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Gdc-0853

CAS No.:
1434048-34-6
Catalog Number:
AG009CMK
Molecular Formula:
C37H44N8O4
Molecular Weight:
664.7965
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$100
- +
2mg
99%
1 week
United States
$140
- +
5mg
99%
1 week
United States
$189
- +
10mg
99%
1 week
United States
$293
- +
25mg
99%
1 week
United States
$585
- +
50mg
99%
1 week
United States
$1001
- +
100mg
99%
1 week
United States
$1654
- +
Product Description
Catalog Number:
AG009CMK
Chemical Name:
Gdc-0853
CAS Number:
1434048-34-6
Molecular Formula:
C37H44N8O4
Molecular Weight:
664.7965
MDL Number:
MFCD30489729
IUPAC Name:
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-6-oxopyridin-3-yl]pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
InChI:
InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
InChI Key:
WNEODWDFDXWOLU-QHCPKHFHSA-N
SMILES:
OCc1c(ccnc1N1CCn2c(C1=O)cc1c2CC(C1)(C)C)c1cc(Nc2ccc(cn2)N2CCN(C[C@@H]2C)C2COC2)c(=O)n(c1)C
UNII:
E9L2885WUL
Properties
Complexity:
1340  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
664.349g/mol
Formal Charge:
0
Heavy Atom Count:
49  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
664.811g/mol
Monoisotopic Mass:
664.349g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Pyrrolo[2,3-d]pyrimidines active as Btk inhibitors. Expert opinion on therapeutic patents 20171201
Ibrutinib and novel BTK inhibitors in clinical development. Journal of hematology & oncology 20130101
Properties