6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline

C20H16ClF3N6O — CID 58483956

IUPAC6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(Cl)ccc2n1
InChIInChI=1S/C20H16ClF3N6O/c21-11-3-4-14-13(6-11)15(7-16(29-14)20(22,23)24)31-8-12-2-1-5-30(12)19-17-18(26-9-25-17)27-10-28-19/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,25,26,27,28)/t12-/m1/s1
InChIKeyHKURGQWNTHDEPA-GFCCVEGCSA-N
MW448.84 g/mol
LogP4.62
Rot. Bonds4

About 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline

6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (PubChem CID 58483956) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
PubChem CID58483956
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(Cl)ccc2n1
InChIInChI=1S/C20H16ClF3N6O/c21-11-3-4-14-13(6-11)15(7-16(29-14)20(22,23)24)31-8-12-2-1-5-30(12)19-17-18(26-9-25-17)27-10-28-19/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,25,26,27,28)/t12-/m1/s1
InChIKeyHKURGQWNTHDEPA-GFCCVEGCSA-N
XLogP4.62
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (CID 58483956) is 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is FC(F)(F)c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The InChIKey is HKURGQWNTHDEPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c21-11-3-4-14-13(6-11)15(7-16(29-14)20(22,23)24)31-8-12-2-1-5-30(12)19-17-18(26-9-25-17)27-10-28-19/h3-4,6-7,9-10,12H,1-2,5,8H2,(H,25,26,27,28)/t12-/m1/s1.
What are the key properties of 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline has a molecular weight of 448.84 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 58483956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).