6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile

C21H28N6 — CID 90333230

IUPAC6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile
SMILESCC(Nc1nc(C#N)nc2ncn(CC3CCC4(CC3)CC4)c12)C1CCC1
InChIInChI=1S/C21H28N6/c1-14(16-3-2-4-16)24-20-18-19(25-17(11-22)26-20)23-13-27(18)12-15-5-7-21(8-6-15)9-10-21/h13-16H,2-10,12H2,1H3,(H,24,25,26)
InChIKeyGYAAMWXMHKBAGQ-UHFFFAOYSA-N
MW364.50 g/mol
LogP4.27
Rot. Bonds5

About 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile

6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile (PubChem CID 90333230) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile
PubChem CID90333230
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile
SMILESCC(Nc1nc(C#N)nc2ncn(CC3CCC4(CC3)CC4)c12)C1CCC1
InChIInChI=1S/C21H28N6/c1-14(16-3-2-4-16)24-20-18-19(25-17(11-22)26-20)23-13-27(18)12-15-5-7-21(8-6-15)9-10-21/h13-16H,2-10,12H2,1H3,(H,24,25,26)
InChIKeyGYAAMWXMHKBAGQ-UHFFFAOYSA-N
XLogP4.27
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile (CID 90333230) is 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile is CC(Nc1nc(C#N)nc2ncn(CC3CCC4(CC3)CC4)c12)C1CCC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile?
The InChIKey is GYAAMWXMHKBAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-14(16-3-2-4-16)24-20-18-19(25-17(11-22)26-20)23-13-27(18)12-15-5-7-21(8-6-15)9-10-21/h13-16H,2-10,12H2,1H3,(H,24,25,26).
What are the key properties of 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile?
6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile has a molecular weight of 364.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile is sourced from PubChem (CID 90333230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).