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

C21H19F3N6O — CID 58483874

IUPAC6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESCc1ccc2nc(C(F)(F)F)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C21H19F3N6O/c1-12-4-5-15-14(7-12)16(8-17(29-15)21(22,23)24)31-9-13-3-2-6-30(13)20-18-19(26-10-25-18)27-11-28-20/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,25,26,27,28)/t13-/m1/s1
InChIKeyNTWAMLVVRQDEIR-CYBMUJFWSA-N
MW428.42 g/mol
LogP4.28
Rot. Bonds4

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

6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (PubChem CID 58483874) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
PubChem CID58483874
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline
SMILESCc1ccc2nc(C(F)(F)F)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C21H19F3N6O/c1-12-4-5-15-14(7-12)16(8-17(29-15)21(22,23)24)31-9-13-3-2-6-30(13)20-18-19(26-10-25-18)27-11-28-20/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,25,26,27,28)/t13-/m1/s1
InChIKeyNTWAMLVVRQDEIR-CYBMUJFWSA-N
XLogP4.28
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline (CID 58483874) is 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is Cc1ccc2nc(C(F)(F)F)cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
The InChIKey is NTWAMLVVRQDEIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-4-5-15-14(7-12)16(8-17(29-15)21(22,23)24)31-9-13-3-2-6-30(13)20-18-19(26-10-25-18)27-11-28-20/h4-5,7-8,10-11,13H,2-3,6,9H2,1H3,(H,25,26,27,28)/t13-/m1/s1.
What are the key properties of 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline?
6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline has a molecular weight of 428.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 58483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).