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

C28H27ClF6N8O5 — CID 87328986

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

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87328986) has the molecular formula C28H27ClF6N8O5 and a molecular weight of 705.02 g/mol. Its IUPAC name is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87328986
• Molecular Formula: C28H27ClF6N8O5
• Molecular Weight: 705.02 g/mol
• Exact Mass: 704.17
• IUPAC Name: [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)C2CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25ClN8O.2C2HF3O2/c1-14(31-23-20-22(28-12-27-20)29-13-30-23)17-11-18(25)16-3-2-6-26-19(16)21(17)32-7-9-33(10-8-32)24(34)15-4-5-15;2*3-2(4,5)1(6)7/h2-3,6,11-15H,4-5,7-10H2,1H3,(H2,27,28,29,30,31);2*(H,6,7)
• InChIKey: DZRLKXNDEHAXGG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 177.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 87328986) is [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCN(C(=O)C2CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DZRLKXNDEHAXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O.2C2HF3O2/c1-14(31-23-20-22(28-12-27-20)29-13-30-23)17-11-18(25)16-3-2-6-26-19(16)21(17)32-7-9-33(10-8-32)24(34)15-4-5-15;2*3-2(4,5)1(6)7/h2-3,6,11-15H,4-5,7-10H2,1H3,(H2,27,28,29,30,31);2*(H,6,7).

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

[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 705.02 g/mol, XLogP of 5.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87328986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).