6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

C23H28N8O — CID 118581514

IUPAC6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCc1nn(CC)c2c1CC(Oc1ncnc3c1nc(-c1cnc(C)nc1)n3CC)CC2
InChIInChI=1S/C23H28N8O/c1-5-18-17-10-16(8-9-19(17)31(7-3)29-18)32-23-20-22(26-13-27-23)30(6-2)21(28-20)15-11-24-14(4)25-12-15/h11-13,16H,5-10H2,1-4H3
InChIKeyPSJNMWQOFRNWLE-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.33
Rot. Bonds6

About 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 118581514) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
PubChem CID118581514
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCc1nn(CC)c2c1CC(Oc1ncnc3c1nc(-c1cnc(C)nc1)n3CC)CC2
InChIInChI=1S/C23H28N8O/c1-5-18-17-10-16(8-9-19(17)31(7-3)29-18)32-23-20-22(26-13-27-23)30(6-2)21(28-20)15-11-24-14(4)25-12-15/h11-13,16H,5-10H2,1-4H3
InChIKeyPSJNMWQOFRNWLE-UHFFFAOYSA-N
XLogP3.33
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (CID 118581514) is 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is CCc1nn(CC)c2c1CC(Oc1ncnc3c1nc(-c1cnc(C)nc1)n3CC)CC2.
What is the InChIKey of 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is PSJNMWQOFRNWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-5-18-17-10-16(8-9-19(17)31(7-3)29-18)32-23-20-22(26-13-27-23)30(6-2)21(28-20)15-11-24-14(4)25-12-15/h11-13,16H,5-10H2,1-4H3.
What are the key properties of 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 432.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-diethyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 118581514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).