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

C32H34ClF6N9O6 — CID 87328956

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

1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87328956) has the molecular formula C32H34ClF6N9O6 and a molecular weight of 790.12 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87328956
• Molecular Formula: C32H34ClF6N9O6
• Molecular Weight: 790.12 g/mol
• Exact Mass: 789.22
• IUPAC Name: 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1CCC(C(=O)N2CCN(c3c(C(C)Nc4ncnc5nc[nH]c45)cc(Cl)c4cccnc34)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32ClN9O2.2C2HF3O2/c1-17(35-27-24-26(32-15-31-24)33-16-34-27)21-14-22(29)20-4-3-7-30-23(20)25(21)37-10-12-38(13-11-37)28(40)19-5-8-36(9-6-19)18(2)39;2*3-2(4,5)1(6)7/h3-4,7,14-17,19H,5-6,8-13H2,1-2H3,(H2,31,32,33,34,35);2*(H,6,7)
• InChIKey: KLVLOAAURIZGRP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 197.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.12
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 87328956) is 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCC(C(=O)N2CCN(c3c(C(C)Nc4ncnc5nc[nH]c45)cc(Cl)c4cccnc34)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is KLVLOAAURIZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN9O2.2C2HF3O2/c1-17(35-27-24-26(32-15-31-24)33-16-34-27)21-14-22(29)20-4-3-7-30-23(20)25(21)37-10-12-38(13-11-37)28(40)19-5-8-36(9-6-19)18(2)39;2*3-2(4,5)1(6)7/h3-4,7,14-17,19H,5-6,8-13H2,1-2H3,(H2,31,32,33,34,35);2*(H,6,7).

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

1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 790.12 g/mol, XLogP of 4.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87328956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).