1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C25H21ClF6N8O4 — CID 87324291

IUPAC1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(C#N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN8.2C2HF3O2/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-7-16(22)14-3-2-5-24-17(14)19(15)30-6-4-13(8-23)9-30;2*3-2(4,5)1(6)7/h2-3,5,7,10-13H,4,6,9H2,1H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyBZDSMRYHVXXOFA-UHFFFAOYSA-N
MW646.94 g/mol
LogP5.34
Rot. Bonds4

About 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87324291) has the molecular formula C25H21ClF6N8O4 and a molecular weight of 646.94 g/mol. Its IUPAC name is 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87324291
Molecular FormulaC25H21ClF6N8O4
Molecular Weight646.94 g/mol
Exact Mass646.13
IUPAC Name1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(C#N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN8.2C2HF3O2/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-7-16(22)14-3-2-5-24-17(14)19(15)30-6-4-13(8-23)9-30;2*3-2(4,5)1(6)7/h2-3,5,7,10-13H,4,6,9H2,1H3,(H2,25,26,27,28,29);2*(H,6,7)
InChIKeyBZDSMRYHVXXOFA-UHFFFAOYSA-N
XLogP5.34
TPSA181.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.94
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 87329239
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
N-[1-[5-chloro-8-(4-phenoxypiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 87346706
1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
CID 76736168
N-[1-[5-chloro-8-(3-phenylpyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251354
N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251192
4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one
CID 123578382
N-[1-[5-chloro-8-(3-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250859
N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251195
(3R)-1-[5-fluoro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
CID 53250687
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 53251816
5-chloro-8-(3-fluoropiperidin-1-yl)-7-[1-(7H-purin-6-yl)propan-2-yl]quinoline
CID 58368501

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87324291) is 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;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]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CCC(C#N)C1.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]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZDSMRYHVXXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8.2C2HF3O2/c1-12(29-21-18-20(26-10-25-18)27-11-28-21)15-7-16(22)14-3-2-5-24-17(14)19(15)30-6-4-13(8-23)9-30;2*3-2(4,5)1(6)7/h2-3,5,7,10-13H,4,6,9H2,1H3,(H2,25,26,27,28,29);2*(H,6,7).
What are the key properties of 1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 646.94 g/mol, XLogP of 5.34, 4 rotatable bonds, 4 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]pyrrolidine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87324291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).