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

C27H27ClF6N8O6 — CID 87346746

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

[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87346746) has the molecular formula C27H27ClF6N8O6 and a molecular weight of 709.00 g/mol. Its IUPAC name is [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87346746
• Molecular Formula: C27H27ClF6N8O6
• Molecular Weight: 709.00 g/mol
• Exact Mass: 708.16
• IUPAC Name: [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(N(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25ClN8O2.2C2HF3O2/c1-13(30-22-19-21(27-11-26-19)28-12-29-22)16-10-17(24)15-4-3-7-25-18(15)20(16)32-8-5-14(6-9-32)31(2)23(33)34;2*3-2(4,5)1(6)7/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,33,34)(H2,26,27,28,29,30);2*(H,6,7)
• InChIKey: WBYCQXHANGPDEY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 197.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid) (CID 87346746) is [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is WBYCQXHANGPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O2.2C2HF3O2/c1-13(30-22-19-21(27-11-26-19)28-12-29-22)16-10-17(24)15-4-3-7-25-18(15)20(16)32-8-5-14(6-9-32)31(2)23(33)34;2*3-2(4,5)1(6)7/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,33,34)(H2,26,27,28,29,30);2*(H,6,7).

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

[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 709.00 g/mol, XLogP of 5.57, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]-methylcarbamic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87346746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).