N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

C31H28ClF6N7O4 — CID 87329232

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

N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87329232) has the molecular formula C31H28ClF6N7O4 and a molecular weight of 712.05 g/mol. Its IUPAC name is N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87329232
• Molecular Formula: C31H28ClF6N7O4
• Molecular Weight: 712.05 g/mol
• Exact Mass: 711.18
• IUPAC Name: N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26ClN7.2C2HF3O2/c1-17(34-27-24-26(31-15-30-24)32-16-33-27)21-14-22(28)20-8-5-11-29-23(20)25(21)35-12-9-19(10-13-35)18-6-3-2-4-7-18;2*3-2(4,5)1(6)7/h2-8,11,14-17,19H,9-10,12-13H2,1H3,(H2,30,31,32,33,34);2*(H,6,7)
• InChIKey: MEDOEGTYTQJAJZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 157.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.05
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 87329232) is N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MEDOEGTYTQJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7.2C2HF3O2/c1-17(34-27-24-26(31-15-30-24)32-16-33-27)21-14-22(28)20-8-5-11-29-23(20)25(21)35-12-9-19(10-13-35)18-6-3-2-4-7-18;2*3-2(4,5)1(6)7/h2-8,11,14-17,19H,9-10,12-13H2,1H3,(H2,30,31,32,33,34);2*(H,6,7).

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

N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 712.05 g/mol, XLogP of 7.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).