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

C20H16ClF3N6O — CID 67446515

IUPAC6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(OCC2CCCN2c2ncnc3nc[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)
InChIKeyHKURGQWNTHDEPA-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.62
Rot. Bonds4

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

6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (PubChem CID 67446515) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
PubChem CID67446515
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(OCC2CCCN2c2ncnc3nc[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)
InChIKeyHKURGQWNTHDEPA-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (CID 67446515) is 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is FC(F)(F)c1cc(OCC2CCCN2c2ncnc3nc[nH]c23)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The InChIKey is HKURGQWNTHDEPA-UHFFFAOYSA-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).
What are the key properties of 6-chloro-4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
6-chloro-4-[[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-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 67446515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).