3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione

C22H23N5O3 — CID 17462856

IUPAC3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2Cc1ccccc1OC
InChIInChI=1S/C22H23N5O3/c1-3-4-13-26-20-18(21(28)25-22(26)29)27(14-16-7-5-6-8-17(16)30-2)19(24-20)15-9-11-23-12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,28,29)
InChIKeyRYKFSZPDAKSUQL-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.81
Rot. Bonds7

About 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione

3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione (PubChem CID 17462856) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
PubChem CID17462856
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2Cc1ccccc1OC
InChIInChI=1S/C22H23N5O3/c1-3-4-13-26-20-18(21(28)25-22(26)29)27(14-16-7-5-6-8-17(16)30-2)19(24-20)15-9-11-23-12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,28,29)
InChIKeyRYKFSZPDAKSUQL-UHFFFAOYSA-N
XLogP2.81
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione?
The IUPAC name of 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione (CID 17462856) is 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione?
The canonical SMILES for 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2Cc1ccccc1OC.
What is the InChIKey of 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione?
The InChIKey is RYKFSZPDAKSUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-4-13-26-20-18(21(28)25-22(26)29)27(14-16-7-5-6-8-17(16)30-2)19(24-20)15-9-11-23-12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,28,29).
What are the key properties of 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione?
3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione has a molecular weight of 405.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione is sourced from PubChem (CID 17462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).