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

C29H25ClF6N10O5 — CID 87329287

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

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87329287) has the molecular formula C29H25ClF6N10O5 and a molecular weight of 743.02 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87329287
• Molecular Formula: C29H25ClF6N10O5
• Molecular Weight: 743.02 g/mol
• Exact Mass: 742.16
• IUPAC Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cnccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23ClN10O.2C2HF3O2/c1-15(34-24-21-23(31-13-30-21)32-14-33-24)17-11-18(26)16-3-2-4-29-20(16)22(17)35-7-9-36(10-8-35)25(37)19-12-27-5-6-28-19;2*3-2(4,5)1(6)7/h2-6,11-15H,7-10H2,1H3,(H2,30,31,32,33,34);2*(H,6,7)
• InChIKey: DAPZJODGRSHNGC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 203.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 87329287) is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)c2cnccn2)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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DAPZJODGRSHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN10O.2C2HF3O2/c1-15(34-24-21-23(31-13-30-21)32-14-33-24)17-11-18(26)16-3-2-4-29-20(16)22(17)35-7-9-36(10-8-35)25(37)19-12-27-5-6-28-19;2*3-2(4,5)1(6)7/h2-6,11-15H,7-10H2,1H3,(H2,30,31,32,33,34);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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 743.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 11 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]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87329287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).