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8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C28H32FN5O4 — CID 146975041

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3
InChIKeyANEIVJXVYCYXHS-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.81
Rot. Bonds9

About 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 146975041) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID146975041
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3
InChIKeyANEIVJXVYCYXHS-UHFFFAOYSA-N
XLogP3.81
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 146975041) is 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is Cc1nc(OC2CCC2)ccc1-c1nc2c(c(=O)n(CCCO)c(=O)n2C(C)C)n1Cc1ccc(F)cc1.
What is the InChIKey of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is ANEIVJXVYCYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-17(2)34-26-24(27(36)32(28(34)37)14-5-15-35)33(16-19-8-10-20(29)11-9-19)25(31-26)22-12-13-23(30-18(22)3)38-21-6-4-7-21/h8-13,17,21,35H,4-7,14-16H2,1-3H3.
What are the key properties of 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 521.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 146975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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