Ciforadenant

C20H21N7O3CAS 1202402-40-1407.43 g/mol

Open in Covalent MOL file
ONNNH2NNNNOO
EtherPrimary amine

Properties

Molecular formula
C20H21N7O3
Molar mass
407.43 g/mol
Exact mass
407.1706 Da
logP
2.12Crippen estimate
Polar surface area
127.0 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1202402-40-1
SMILES
CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5
InChIKey
KURQKNMKCGYWRJ-HNNXBMFYSA-N
InChI
InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C20H22N7O3 408.1779
[M + Na]+
[M + Na]+ Calcd for C20H21N7NaO3 430.1598
[M − H]−
[M − H]− Calcd for C20H20N7O3 406.1633
Elemental analysis
Anal. Calcd for C20H21N7O3: C, 58.96; H, 5.20; N, 24.07.

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Names and synonyms

1 name
  • Cpi-444

Work with Ciforadenant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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