2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol

C23H32N6O — CID 134467643

IUPAC2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
SMILESCC(C)c1ccnc(-c2nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c3n2C)c1
InChIInChI=1S/C23H32N6O/c1-13(2)16-10-11-24-17(12-16)21-26-20-18(29(21)6)19(25-14(3)15-8-7-9-15)27-22(28-20)23(4,5)30/h10-15,30H,7-9H2,1-6H3,(H,25,27,28)
InChIKeyTUOBZNIJVKGGDK-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.38
Rot. Bonds6

About 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol

2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol (PubChem CID 134467643) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
PubChem CID134467643
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
SMILESCC(C)c1ccnc(-c2nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c3n2C)c1
InChIInChI=1S/C23H32N6O/c1-13(2)16-10-11-24-17(12-16)21-26-20-18(29(21)6)19(25-14(3)15-8-7-9-15)27-22(28-20)23(4,5)30/h10-15,30H,7-9H2,1-6H3,(H,25,27,28)
InChIKeyTUOBZNIJVKGGDK-UHFFFAOYSA-N
XLogP4.38
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The IUPAC name of 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol (CID 134467643) is 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The canonical SMILES for 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol is CC(C)c1ccnc(-c2nc3nc(C(C)(C)O)nc(NC(C)C4CCC4)c3n2C)c1.
What is the InChIKey of 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
The InChIKey is TUOBZNIJVKGGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-13(2)16-10-11-24-17(12-16)21-26-20-18(29(21)6)19(25-14(3)15-8-7-9-15)27-22(28-20)23(4,5)30/h10-15,30H,7-9H2,1-6H3,(H,25,27,28).
What are the key properties of 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol?
2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol has a molecular weight of 408.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol is sourced from PubChem (CID 134467643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).