7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline

C24H18F2N6 — CID 122449242

IUPAC7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline
SMILESFc1ccc2cc(C3CCCN3c3ncnc4nc[nH]c34)c(-c3ccccc3F)nc2c1
InChIInChI=1S/C24H18F2N6/c25-15-8-7-14-10-17(21(31-19(14)11-15)16-4-1-2-5-18(16)26)20-6-3-9-32(20)24-22-23(28-12-27-22)29-13-30-24/h1-2,4-5,7-8,10-13,20H,3,6,9H2,(H,27,28,29,30)
InChIKeyZIGNVFRIBRKTSA-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.19
Rot. Bonds3

About 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline

7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline (PubChem CID 122449242) has the molecular formula C24H18F2N6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline.

Molecular Properties

Compound Name7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline
PubChem CID122449242
Molecular FormulaC24H18F2N6
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline
SMILESFc1ccc2cc(C3CCCN3c3ncnc4nc[nH]c34)c(-c3ccccc3F)nc2c1
InChIInChI=1S/C24H18F2N6/c25-15-8-7-14-10-17(21(31-19(14)11-15)16-4-1-2-5-18(16)26)20-6-3-9-32(20)24-22-23(28-12-27-22)29-13-30-24/h1-2,4-5,7-8,10-13,20H,3,6,9H2,(H,27,28,29,30)
InChIKeyZIGNVFRIBRKTSA-UHFFFAOYSA-N
XLogP5.19
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline?
The IUPAC name of 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline (CID 122449242) is 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline.
What is the SMILES notation for 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline?
The canonical SMILES for 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline is Fc1ccc2cc(C3CCCN3c3ncnc4nc[nH]c34)c(-c3ccccc3F)nc2c1.
What is the InChIKey of 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline?
The InChIKey is ZIGNVFRIBRKTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6/c25-15-8-7-14-10-17(21(31-19(14)11-15)16-4-1-2-5-18(16)26)20-6-3-9-32(20)24-22-23(28-12-27-22)29-13-30-24/h1-2,4-5,7-8,10-13,20H,3,6,9H2,(H,27,28,29,30).
What are the key properties of 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline?
7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline has a molecular weight of 428.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-fluorophenyl)-3-[1-(7H-purin-6-yl)pyrrolidin-2-yl]quinoline is sourced from PubChem (CID 122449242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).