6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

C22H25N9O — CID 129050504

IUPAC6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@@H]3CCc4nnc(C5CCC5)n4C3)ncnc21
InChIInChI=1S/C22H25N9O/c1-3-30-19(15-9-23-13(2)24-10-15)27-18-21(30)25-12-26-22(18)32-16-7-8-17-28-29-20(31(17)11-16)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3/t16-/m1/s1
InChIKeyRGLYTSSQZVNPPX-MRXNPFEDSA-N
MW431.50 g/mol
LogP2.86
Rot. Bonds5

About 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 129050504) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
PubChem CID129050504
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@@H]3CCc4nnc(C5CCC5)n4C3)ncnc21
InChIInChI=1S/C22H25N9O/c1-3-30-19(15-9-23-13(2)24-10-15)27-18-21(30)25-12-26-22(18)32-16-7-8-17-28-29-20(31(17)11-16)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3/t16-/m1/s1
InChIKeyRGLYTSSQZVNPPX-MRXNPFEDSA-N
XLogP2.86
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (CID 129050504) is 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(O[C@@H]3CCc4nnc(C5CCC5)n4C3)ncnc21.
What is the InChIKey of 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is RGLYTSSQZVNPPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N9O/c1-3-30-19(15-9-23-13(2)24-10-15)27-18-21(30)25-12-26-22(18)32-16-7-8-17-28-29-20(31(17)11-16)14-5-4-6-14/h9-10,12,14,16H,3-8,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 431.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6R)-3-cyclobutyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 129050504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).