methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate

C26H20F3N7O2 — CID 71736888

IUPACmethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C26H20F3N7O2/c1-38-23(37)15-8-6-14(7-9-15)20-21-22(32-13-31-20)36(24(35-21)26(27,28)29)18-10-17(11-18)33-25-30-12-16-4-2-3-5-19(16)34-25/h2-9,12-13,17-18H,10-11H2,1H3,(H,30,33,34)
InChIKeyCSKZCTQPQMMJBF-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.06
Rot. Bonds5

About methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate

methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (PubChem CID 71736888) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
PubChem CID71736888
Molecular FormulaC26H20F3N7O2
Molecular Weight519.49 g/mol
Exact Mass519.16
IUPAC Namemethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C26H20F3N7O2/c1-38-23(37)15-8-6-14(7-9-15)20-21-22(32-13-31-20)36(24(35-21)26(27,28)29)18-10-17(11-18)33-25-30-12-16-4-2-3-5-19(16)34-25/h2-9,12-13,17-18H,10-11H2,1H3,(H,30,33,34)
InChIKeyCSKZCTQPQMMJBF-UHFFFAOYSA-N
XLogP5.06
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The IUPAC name of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (CID 71736888) is methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is COC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Nc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The InChIKey is CSKZCTQPQMMJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2/c1-38-23(37)15-8-6-14(7-9-15)20-21-22(32-13-31-20)36(24(35-21)26(27,28)29)18-10-17(11-18)33-25-30-12-16-4-2-3-5-19(16)34-25/h2-9,12-13,17-18H,10-11H2,1H3,(H,30,33,34).
What are the key properties of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate has a molecular weight of 519.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is sourced from PubChem (CID 71736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).