4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

C16H12F3N5O2 — CID 10044232

IUPAC4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)15-22-12(21-9-3-4-9)11-13(23-15)24(7-20-11)10-5-1-8(2-6-10)14(25)26/h1-2,5-7,9H,3-4H2,(H,25,26)(H,21,22,23)
InChIKeyQSQXVRJSGGZOPY-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.11
Rot. Bonds4

About 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid (PubChem CID 10044232) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
PubChem CID10044232
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H12F3N5O2/c17-16(18,19)15-22-12(21-9-3-4-9)11-13(23-15)24(7-20-11)10-5-1-8(2-6-10)14(25)26/h1-2,5-7,9H,3-4H2,(H,25,26)(H,21,22,23)
InChIKeyQSQXVRJSGGZOPY-UHFFFAOYSA-N
XLogP3.11
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The IUPAC name of 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid (CID 10044232) is 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid.
What is the SMILES notation for 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The canonical SMILES for 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid is O=C(O)c1ccc(-n2cnc3c(NC4CC4)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The InChIKey is QSQXVRJSGGZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c17-16(18,19)15-22-12(21-9-3-4-9)11-13(23-15)24(7-20-11)10-5-1-8(2-6-10)14(25)26/h1-2,5-7,9H,3-4H2,(H,25,26)(H,21,22,23).
What are the key properties of 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid has a molecular weight of 363.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid is sourced from PubChem (CID 10044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).