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

C26H25ClF6N8O6 — CID 87326959

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

methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87326959) has the molecular formula C26H25ClF6N8O6 and a molecular weight of 694.98 g/mol. Its IUPAC name is methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87326959
• Molecular Formula: C26H25ClF6N8O6
• Molecular Weight: 694.98 g/mol
• Exact Mass: 694.15
• IUPAC Name: methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)N1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN8O2.2C2HF3O2/c1-13(29-21-18-20(26-11-25-18)27-12-28-21)15-10-16(23)14-4-3-5-24-17(14)19(15)30-6-8-31(9-7-30)22(32)33-2;2*3-2(4,5)1(6)7/h3-5,10-13H,6-9H2,1-2H3,(H2,25,26,27,28,29);2*(H,6,7)
• InChIKey: HTLMSYADSSTMNS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 186.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 87326959) is methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)N1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3cccnc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is HTLMSYADSSTMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O2.2C2HF3O2/c1-13(29-21-18-20(26-11-25-18)27-12-28-21)15-10-16(23)14-4-3-5-24-17(14)19(15)30-6-8-31(9-7-30)22(32)33-2;2*3-2(4,5)1(6)7/h3-5,10-13H,6-9H2,1-2H3,(H2,25,26,27,28,29);2*(H,6,7).

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

methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 694.98 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87326959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).