[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)

C31H26ClF7N8O5 — CID 87346791

About [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87346791) has the molecular formula C31H26ClF7N8O5 and a molecular weight of 759.04 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87346791
• Molecular Formula: C31H26ClF7N8O5
• Molecular Weight: 759.04 g/mol
• Exact Mass: 758.16
• IUPAC Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H24ClFN8O.2C2HF3O2/c1-16(35-26-23-25(32-14-31-23)33-15-34-26)20-13-21(28)19-3-2-8-30-22(19)24(20)36-9-11-37(12-10-36)27(38)17-4-6-18(29)7-5-17;2*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H2,31,32,33,34,35);2*(H,6,7)
• InChIKey: KQITUPRAUMUSOF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 177.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.04
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 87346791) is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KQITUPRAUMUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O.2C2HF3O2/c1-16(35-26-23-25(32-14-31-23)33-15-34-26)20-13-21(28)19-3-2-8-30-22(19)24(20)36-9-11-37(12-10-36)27(38)17-4-6-18(29)7-5-17;2*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H2,31,32,33,34,35);2*(H,6,7).

What are the key properties of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 759.04 g/mol, XLogP of 6.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87346791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).