4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline

C20H17F3N6O2 — CID 135284983

IUPAC4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
SMILESFC(F)(F)Oc1cccc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)ccnc12
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)31-15-5-1-4-13-14(6-7-24-16(13)15)30-9-12-3-2-8-29(12)19-17-18(26-10-25-17)27-11-28-19/h1,4-7,10-12H,2-3,8-9H2,(H,25,26,27,28)/t12-/m1/s1
InChIKeySYNUEPWTOIYPHI-GFCCVEGCSA-N
MW430.39 g/mol
LogP3.85
Rot. Bonds5

About 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline

4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline (PubChem CID 135284983) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline.

Molecular Properties

Compound Name4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
PubChem CID135284983
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
SMILESFC(F)(F)Oc1cccc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)ccnc12
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)31-15-5-1-4-13-14(6-7-24-16(13)15)30-9-12-3-2-8-29(12)19-17-18(26-10-25-17)27-11-28-19/h1,4-7,10-12H,2-3,8-9H2,(H,25,26,27,28)/t12-/m1/s1
InChIKeySYNUEPWTOIYPHI-GFCCVEGCSA-N
XLogP3.85
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline?
The IUPAC name of 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline (CID 135284983) is 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline.
What is the SMILES notation for 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline?
The canonical SMILES for 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline is FC(F)(F)Oc1cccc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)ccnc12.
What is the InChIKey of 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline?
The InChIKey is SYNUEPWTOIYPHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)31-15-5-1-4-13-14(6-7-24-16(13)15)30-9-12-3-2-8-29(12)19-17-18(26-10-25-17)27-11-28-19/h1,4-7,10-12H,2-3,8-9H2,(H,25,26,27,28)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline?
4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline has a molecular weight of 430.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline is sourced from PubChem (CID 135284983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).