5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H25ClF6N8O6 — CID 88536334

IUPAC5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN8O2.2C2HF3O2/c1-5-35-21-15(13(2)32-23-20-22(29-11-28-20)30-12-31-23)8-17(25)16(9-26)19(21)14-6-7-18(27-10-14)24(34)33(3)4;2*3-2(4,5)1(6)7/h6-8,10-13H,5H2,1-4H3,(H2,28,29,30,31,32);2*(H,6,7)
InChIKeyDJOQGAVNRLYZCU-UHFFFAOYSA-N
MW719.00 g/mol
LogP5.48
Rot. Bonds7

About 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88536334) has the molecular formula C28H25ClF6N8O6 and a molecular weight of 719.00 g/mol. Its IUPAC name is 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID88536334
Molecular FormulaC28H25ClF6N8O6
Molecular Weight719.00 g/mol
Exact Mass718.15
IUPAC Name5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23ClN8O2.2C2HF3O2/c1-5-35-21-15(13(2)32-23-20-22(29-11-28-20)30-12-31-23)8-17(25)16(9-26)19(21)14-6-7-18(27-10-14)24(34)33(3)4;2*3-2(4,5)1(6)7/h6-8,10-13H,5H2,1-4H3,(H2,28,29,30,31,32);2*(H,6,7)
InChIKeyDJOQGAVNRLYZCU-UHFFFAOYSA-N
XLogP5.48
TPSA207.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.00
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 88536334) is 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJOQGAVNRLYZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O2.2C2HF3O2/c1-5-35-21-15(13(2)32-23-20-22(29-11-28-20)30-12-31-23)8-17(25)16(9-26)19(21)14-6-7-18(27-10-14)24(34)33(3)4;2*3-2(4,5)1(6)7/h6-8,10-13H,5H2,1-4H3,(H2,28,29,30,31,32);2*(H,6,7).
What are the key properties of 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-cyano-6-ethoxy-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88536334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).