3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

C14H10F3N5O2 — CID 10404793

IUPAC3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H10F3N5O2/c1-18-10-9-11(21-13(20-10)14(15,16)17)22(6-19-9)8-4-2-3-7(5-8)12(23)24/h2-6H,1H3,(H,23,24)(H,18,20,21)
InChIKeyPMMNMEAJHCEWAR-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.57
Rot. Bonds3

About 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid (PubChem CID 10404793) has the molecular formula C14H10F3N5O2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
PubChem CID10404793
Molecular FormulaC14H10F3N5O2
Molecular Weight337.26 g/mol
Exact Mass337.08
IUPAC Name3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H10F3N5O2/c1-18-10-9-11(21-13(20-10)14(15,16)17)22(6-19-9)8-4-2-3-7(5-8)12(23)24/h2-6H,1H3,(H,23,24)(H,18,20,21)
InChIKeyPMMNMEAJHCEWAR-UHFFFAOYSA-N
XLogP2.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The IUPAC name of 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid (CID 10404793) is 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid.
What is the SMILES notation for 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The canonical SMILES for 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid is CNc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The InChIKey is PMMNMEAJHCEWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2/c1-18-10-9-11(21-13(20-10)14(15,16)17)22(6-19-9)8-4-2-3-7(5-8)12(23)24/h2-6H,1H3,(H,23,24)(H,18,20,21).
What are the key properties of 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid?
3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid has a molecular weight of 337.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid is sourced from PubChem (CID 10404793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).