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

C27H21F3N6O2 — CID 158535931

IUPACmethyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21/h2-9,13-15,19H,10-12H2,1H3
InChIKeyFEPHIXVRHPYJKA-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.44
Rot. Bonds5

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

methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (PubChem CID 158535931) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
PubChem CID158535931
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Namemethyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21/h2-9,13-15,19H,10-12H2,1H3
InChIKeyFEPHIXVRHPYJKA-UHFFFAOYSA-N
XLogP5.44
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate with MolForge

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Related Compounds

CX-5279
CID 72200387
4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728416
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
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3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
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CID 57397331
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
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TLR7/8 agonist 6
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Methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130289827
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
US10087188, Example 26
CID 121455605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The IUPAC name of methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (CID 158535931) is methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is COC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The InChIKey is FEPHIXVRHPYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21/h2-9,13-15,19H,10-12H2,1H3.
What are the key properties of methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate has a molecular weight of 518.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is sourced from PubChem (CID 158535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).