7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid

C25H32N6O3 — CID 123636103

IUPAC7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2nc(N3CCOC(C)(C)C3)n(Cc3ccccc3)c12)C1CCC1
InChIInChI=1S/C25H32N6O3/c1-16(18-10-7-11-18)26-20-19-21(28-22(27-20)23(32)33)29-24(30-12-13-34-25(2,3)15-30)31(19)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyBCLSQDUCSCAQPX-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.79
Rot. Bonds7

About 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid

7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid (PubChem CID 123636103) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid
PubChem CID123636103
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2nc(N3CCOC(C)(C)C3)n(Cc3ccccc3)c12)C1CCC1
InChIInChI=1S/C25H32N6O3/c1-16(18-10-7-11-18)26-20-19-21(28-22(27-20)23(32)33)29-24(30-12-13-34-25(2,3)15-30)31(19)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyBCLSQDUCSCAQPX-UHFFFAOYSA-N
XLogP3.79
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-(6-oxa-9-azaspiro[4.5]decan-9-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325634
6-(1-cyclobutylethylamino)-8-(3,3-dimethylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123839047
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317711
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3S)-3-phenylmorpholin-4-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318932
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317958
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318443
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325218
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90324992
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325040
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325630
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid?
The IUPAC name of 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid (CID 123636103) is 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid.
What is the SMILES notation for 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid?
The canonical SMILES for 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid is CC(Nc1nc(C(=O)O)nc2nc(N3CCOC(C)(C)C3)n(Cc3ccccc3)c12)C1CCC1.
What is the InChIKey of 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid?
The InChIKey is BCLSQDUCSCAQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16(18-10-7-11-18)26-20-19-21(28-22(27-20)23(32)33)29-24(30-12-13-34-25(2,3)15-30)31(19)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3,(H,32,33)(H,26,27,28).
What are the key properties of 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid?
7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid is sourced from PubChem (CID 123636103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).