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

C16H14F3N5O2 — CID 5271751

IUPAC3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14F3N5O2/c1-23(2)12-11-13(22-15(21-12)16(17,18)19)24(8-20-11)7-9-4-3-5-10(6-9)14(25)26/h3-6,8H,7H2,1-2H3,(H,25,26)
InChIKeySCXRGGOOSQTZBO-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.66
Rot. Bonds4

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

3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid (PubChem CID 5271751) has the molecular formula C16H14F3N5O2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
PubChem CID5271751
Molecular FormulaC16H14F3N5O2
Molecular Weight365.32 g/mol
Exact Mass365.11
IUPAC Name3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14F3N5O2/c1-23(2)12-11-13(22-15(21-12)16(17,18)19)24(8-20-11)7-9-4-3-5-10(6-9)14(25)26/h3-6,8H,7H2,1-2H3,(H,25,26)
InChIKeySCXRGGOOSQTZBO-UHFFFAOYSA-N
XLogP2.66
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
Methyl 3-(7~{h}-Purin-6-Ylcarbamoyl)benzoate
CID 123132879
4-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 163215940
3-[2-Chloranyl-6-(methylamino)purin-9-yl]benzoic acid
CID 169449345
Methyl 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoate
CID 169490978
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
Methyl 2-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate
CID 44480468
Methyl 3-[3-[[[2-cyano-9-(3-hydroxypropyl)purin-6-yl]amino]methyl]phenyl]benzoate
CID 44481231

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid (CID 5271751) is 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid?
The InChIKey is SCXRGGOOSQTZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c1-23(2)12-11-13(22-15(21-12)16(17,18)19)24(8-20-11)7-9-4-3-5-10(6-9)14(25)26/h3-6,8H,7H2,1-2H3,(H,25,26).
What are the key properties of 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid?
3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid has a molecular weight of 365.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid is sourced from PubChem (CID 5271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).