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

C25H21N7O2 — CID 71736889

IUPACmethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2ncn3C2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H21N7O2/c1-34-24(33)16-8-6-15(7-9-16)21-22-23(28-13-27-21)32(14-29-22)19-10-18(11-19)30-25-26-12-17-4-2-3-5-20(17)31-25/h2-9,12-14,18-19H,10-11H2,1H3,(H,26,30,31)
InChIKeyISYKGEXSZNZXHO-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.04
Rot. Bonds5

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

methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate (PubChem CID 71736889) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate
PubChem CID71736889
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Namemethyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2ncn3C2CC(Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C25H21N7O2/c1-34-24(33)16-8-6-15(7-9-16)21-22-23(28-13-27-21)32(14-29-22)19-10-18(11-19)30-25-26-12-17-4-2-3-5-20(17)31-25/h2-9,12-14,18-19H,10-11H2,1H3,(H,26,30,31)
InChIKeyISYKGEXSZNZXHO-UHFFFAOYSA-N
XLogP4.04
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.04
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]purin-6-yl]benzoate?
The IUPAC name of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate (CID 71736889) is methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate is COC(=O)c1ccc(-c2ncnc3c2ncn3C2CC(Nc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate?
The InChIKey is ISYKGEXSZNZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-34-24(33)16-8-6-15(7-9-16)21-22-23(28-13-27-21)32(14-29-22)19-10-18(11-19)30-25-26-12-17-4-2-3-5-20(17)31-25/h2-9,12-14,18-19H,10-11H2,1H3,(H,26,30,31).
What are the key properties of methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate?
methyl 4-[9-[3-(quinazolin-2-ylamino)cyclobutyl]purin-6-yl]benzoate has a molecular weight of 451.49 g/mol, XLogP of 4.04, 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]purin-6-yl]benzoate is sourced from PubChem (CID 71736889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).