4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

C24H25F3N8O2 — CID 59645713

IUPAC4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(N(C)C)cc(-n3cnc4c(C(F)(F)F)ncnc43)n2)c1
InChIInChI=1S/C24H25F3N8O2/c1-23(2,16-8-13(33(3)4)7-15(31-16)22(36)37)17-9-14(34(5)6)10-18(32-17)35-12-30-19-20(24(25,26)27)28-11-29-21(19)35/h7-12H,1-6H3,(H,36,37)
InChIKeyYLBMRVRTQGEUOX-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.78
Rot. Bonds6

About 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59645713) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
PubChem CID59645713
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(N(C)C)cc(-n3cnc4c(C(F)(F)F)ncnc43)n2)c1
InChIInChI=1S/C24H25F3N8O2/c1-23(2,16-8-13(33(3)4)7-15(31-16)22(36)37)17-9-14(34(5)6)10-18(32-17)35-12-30-19-20(24(25,26)27)28-11-29-21(19)35/h7-12H,1-6H3,(H,36,37)
InChIKeyYLBMRVRTQGEUOX-UHFFFAOYSA-N
XLogP3.78
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US10087188, Example 29
CID 121455807
6-Cyclohexyl-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436497
8-Methyl-6-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436514
6-Benzyl-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436515
6-Cyclohexyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436523
8,12-Dimethyl-6-phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436524
6-Benzyl-8,12-dimethyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436525
4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic Acid
CID 10404736
6-Ethyl-9-(3-carboxyphenyl)-2-trifluoromethylpurine
CID 10404737
3-[6-(Methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
CID 10404793
platinum;6-[2-[6-[6-(trifluoromethyl)-8H-purin-8-id-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 59646024
3-Ethyl-4-[2-(4-fluoroanilino)-9-methylpurin-8-yl]pyridine-2-carboxylic acid
CID 67166559

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (CID 59645713) is 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is CN(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(N(C)C)cc(-n3cnc4c(C(F)(F)F)ncnc43)n2)c1.
What is the InChIKey of 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is YLBMRVRTQGEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-23(2,16-8-13(33(3)4)7-15(31-16)22(36)37)17-9-14(34(5)6)10-18(32-17)35-12-30-19-20(24(25,26)27)28-11-29-21(19)35/h7-12H,1-6H3,(H,36,37).
What are the key properties of 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?
4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-6-[2-[4-(dimethylamino)-6-[6-(trifluoromethyl)purin-9-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).