N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

C26H19F7N6O4 — CID 87347013

IUPACN-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1ccc2cccnc2c1-c1ccccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17FN6.2C2HF3O2/c1-13(29-22-20-21(26-11-25-20)27-12-28-22)15-9-8-14-5-4-10-24-19(14)18(15)16-6-2-3-7-17(16)23;2*3-2(4,5)1(6)7/h2-13H,1H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyNPCNXLOYLISLGG-UHFFFAOYSA-N
MW612.46 g/mol
LogP6.15
Rot. Bonds4

About N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87347013) has the molecular formula C26H19F7N6O4 and a molecular weight of 612.46 g/mol. Its IUPAC name is N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87347013
Molecular FormulaC26H19F7N6O4
Molecular Weight612.46 g/mol
Exact Mass612.14
IUPAC NameN-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1ccc2cccnc2c1-c1ccccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17FN6.2C2HF3O2/c1-13(29-22-20-21(26-11-25-20)27-12-28-22)15-9-8-14-5-4-10-24-19(14)18(15)16-6-2-3-7-17(16)23;2*3-2(4,5)1(6)7/h2-13H,1H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyNPCNXLOYLISLGG-UHFFFAOYSA-N
XLogP6.15
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.46
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 87347013) is N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1ccc2cccnc2c1-c1ccccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NPCNXLOYLISLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6.2C2HF3O2/c1-13(29-22-20-21(26-11-25-20)27-12-28-22)15-9-8-14-5-4-10-24-19(14)18(15)16-6-2-3-7-17(16)23;2*3-2(4,5)1(6)7/h2-13H,1H3,(H2,25,26,27,28,29);2*(H,6,7).
What are the key properties of N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?
N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 612.46 g/mol, XLogP of 6.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87347013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).