6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C27H24ClF6N7O6 — CID 88536163

About 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88536163) has the molecular formula C27H24ClF6N7O6 and a molecular weight of 691.97 g/mol. Its IUPAC name is 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88536163
• Molecular Formula: C27H24ClF6N7O6
• Molecular Weight: 691.97 g/mol
• Exact Mass: 691.14
• IUPAC Name: 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C#N)c1-c1ccc(C(C)O)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22ClN7O2.2C2HF3O2/c1-4-33-21-15(12(2)31-23-20-22(28-10-27-20)29-11-30-23)7-17(24)16(8-25)19(21)14-5-6-18(13(3)32)26-9-14;2*3-2(4,5)1(6)7/h5-7,9-13,32H,4H2,1-3H3,(H2,27,28,29,30,31);2*(H,6,7)
• InChIKey: LWMFARKYZXJZGG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 207.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.97
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 88536163) is 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C#N)c1-c1ccc(C(C)O)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LWMFARKYZXJZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2.2C2HF3O2/c1-4-33-21-15(12(2)31-23-20-22(28-10-27-20)29-11-30-23)7-17(24)16(8-25)19(21)14-5-6-18(13(3)32)26-9-14;2*3-2(4,5)1(6)7/h5-7,9-13,32H,4H2,1-3H3,(H2,27,28,29,30,31);2*(H,6,7).

What are the key properties of 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 691.97 g/mol, XLogP of 5.83, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88536163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).