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

C29H29ClF6N8O5 — CID 87329307

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

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87329307) has the molecular formula C29H29ClF6N8O5 and a molecular weight of 719.04 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87329307
• Molecular Formula: C29H29ClF6N8O5
• Molecular Weight: 719.04 g/mol
• Exact Mass: 718.19
• IUPAC Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)C2CCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27ClN8O.2C2HF3O2/c1-15(32-24-21-23(29-13-28-21)30-14-31-24)18-12-19(26)17-6-3-7-27-20(17)22(18)33-8-10-34(11-9-33)25(35)16-4-2-5-16;2*3-2(4,5)1(6)7/h3,6-7,12-16H,2,4-5,8-11H2,1H3,(H2,28,29,30,31,32);2*(H,6,7)
• InChIKey: FVQVFVDGVHSZFT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 177.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.04
LogP ≤ 5	5.44
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]-cyclobutylmethanone;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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 87329307) is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;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]-cyclobutylmethanone;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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)C2CCC2)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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FVQVFVDGVHSZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O.2C2HF3O2/c1-15(32-24-21-23(29-13-28-21)30-14-31-24)18-12-19(26)17-6-3-7-27-20(17)22(18)33-8-10-34(11-9-33)25(35)16-4-2-5-16;2*3-2(4,5)1(6)7/h3,6-7,12-16H,2,4-5,8-11H2,1H3,(H2,28,29,30,31,32);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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid)?

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.04 g/mol, XLogP of 5.44, 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]-cyclobutylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87329307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).