6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C30H34F3N7O2 — CID 123533141

About 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123533141) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• PubChem CID: 123533141
• Molecular Formula: C30H34F3N7O2
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.27
• IUPAC Name: 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
• SMILES: CCCN(c1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)C(C)c1ccccn1
• InChI: InChI=1S/C30H34F3N7O2/c1-4-16-39(19(3)23-10-5-6-15-34-23)29-38-26-24(40(29)17-20-11-13-22(14-12-20)30(31,32)33)25(36-27(37-26)28(41)42)35-18(2)21-8-7-9-21/h5-6,10-15,18-19,21H,4,7-9,16-17H2,1-3H3,(H,41,42)(H,35,36,37)
• InChIKey: KYBCQTLEZZVZAW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The IUPAC name of 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123533141) is 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The canonical SMILES for 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCCN(c1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)C(C)c1ccccn1.

What is the InChIKey of 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

The InChIKey is KYBCQTLEZZVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-4-16-39(19(3)23-10-5-6-15-34-23)29-38-26-24(40(29)17-20-11-13-22(14-12-20)30(31,32)33)25(36-27(37-26)28(41)42)35-18(2)21-8-7-9-21/h5-6,10-15,18-19,21H,4,7-9,16-17H2,1-3H3,(H,41,42)(H,35,36,37).

What are the key properties of 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?

6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 581.64 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123533141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).