7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

C53H59FN10O8 — CID 164978530

IUPAC7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1)n2Cc1ccccc1
InChIInChI=1S/C27H31N5O4.C26H28FN5O4/c1-3-30-25-23(26(34)31(27(30)35)14-7-15-33)32(17-19-8-5-4-6-9-19)24(29-25)20-11-13-22(28-16-20)36-21-12-10-18(21)2;1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h4-6,8-9,11,13,16,18,21,33H,3,7,10,12,14-15,17H2,1-2H3;7-12,15,20,33H,2-6,13-14,16H2,1H3
InChIKeyFDCYKBFQBDYZCA-UHFFFAOYSA-N
MW983.11 g/mol
LogP5.99
Rot. Bonds18

About 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione

7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 164978530) has the molecular formula C53H59FN10O8 and a molecular weight of 983.11 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID164978530
Molecular FormulaC53H59FN10O8
Molecular Weight983.11 g/mol
Exact Mass982.45
IUPAC Name7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1)n2Cc1ccccc1
InChIInChI=1S/C27H31N5O4.C26H28FN5O4/c1-3-30-25-23(26(34)31(27(30)35)14-7-15-33)32(17-19-8-5-4-6-9-19)24(29-25)20-11-13-22(28-16-20)36-21-12-10-18(21)2;1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h4-6,8-9,11,13,16,18,21,33H,3,7,10,12,14-15,17H2,1-2H3;7-12,15,20,33H,2-6,13-14,16H2,1H3
InChIKeyFDCYKBFQBDYZCA-UHFFFAOYSA-N
XLogP5.99
TPSA208.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.11
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione (CID 164978530) is 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is FDCYKBFQBDYZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4.C26H28FN5O4/c1-3-30-25-23(26(34)31(27(30)35)14-7-15-33)32(17-19-8-5-4-6-9-19)24(29-25)20-11-13-22(28-16-20)36-21-12-10-18(21)2;1-2-30-24-22(25(34)31(26(30)35)13-4-14-33)32(16-17-7-10-19(27)11-8-17)23(29-24)18-9-12-21(28-15-18)36-20-5-3-6-20/h4-6,8-9,11,13,16,18,21,33H,3,7,10,12,14-15,17H2,1-2H3;7-12,15,20,33H,2-6,13-14,16H2,1H3.
What are the key properties of 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione?
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 983.11 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 164978530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).