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

C27H27ClF6N8O5 — CID 87346827

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

N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87346827) has the molecular formula C27H27ClF6N8O5 and a molecular weight of 693.00 g/mol. Its IUPAC name is N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87346827
• Molecular Formula: C27H27ClF6N8O5
• Molecular Weight: 693.00 g/mol
• Exact Mass: 692.17
• IUPAC Name: N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)NC1CCN(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/C23H25ClN8O.2C2HF3O2/c1-13(30-23-20-22(27-11-26-20)28-12-29-23)17-10-18(24)16-4-3-7-25-19(16)21(17)32-8-5-15(6-9-32)31-14(2)33;2*3-2(4,5)1(6)7/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,31,33)(H2,26,27,28,29,30);2*(H,6,7)
• InChIKey: PBAPFQZSRNRZQT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 186.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 87346827) is N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)NC1CCN(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 N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PBAPFQZSRNRZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O.2C2HF3O2/c1-13(30-23-20-22(27-11-26-20)28-12-29-23)17-10-18(24)16-4-3-7-25-19(16)21(17)32-8-5-15(6-9-32)31-14(2)33;2*3-2(4,5)1(6)7/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,31,33)(H2,26,27,28,29,30);2*(H,6,7).

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

N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 693.00 g/mol, XLogP of 5.10, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87346827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).