methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

C17H16F3N5O2 — CID 5271750

IUPACmethyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C17H16F3N5O2/c1-24(2)13-12-14(23-16(22-13)17(18,19)20)25(9-21-12)8-10-5-4-6-11(7-10)15(26)27-3/h4-7,9H,8H2,1-3H3
InChIKeySQSVEGVXDOBARH-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.75
Rot. Bonds4

About methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate (PubChem CID 5271750) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
PubChem CID5271750
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Namemethyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C17H16F3N5O2/c1-24(2)13-12-14(23-16(22-13)17(18,19)20)25(9-21-12)8-10-5-4-6-11(7-10)15(26)27-3/h4-7,9H,8H2,1-3H3
InChIKeySQSVEGVXDOBARH-UHFFFAOYSA-N
XLogP2.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate (CID 5271750) is methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)c1.
What is the InChIKey of methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The InChIKey is SQSVEGVXDOBARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-24(2)13-12-14(23-16(22-13)17(18,19)20)25(9-21-12)8-10-5-4-6-11(7-10)15(26)27-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate has a molecular weight of 379.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 5271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).