1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione

C27H25N5O2 — CID 1149244

IUPAC1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H25N5O2/c1-30-24-23(25(33)32(27(30)34)19-22-15-9-4-10-16-22)31(18-21-13-7-3-8-14-21)26(29-24)28-17-20-11-5-2-6-12-20/h2-16H,17-19H2,1H3,(H,28,29)
InChIKeyAZGPKKZZBMYLIZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.61
Rot. Bonds7

About 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione

1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione (PubChem CID 1149244) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione
PubChem CID1149244
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C27H25N5O2/c1-30-24-23(25(33)32(27(30)34)19-22-15-9-4-10-16-22)31(18-21-13-7-3-8-14-21)26(29-24)28-17-20-11-5-2-6-12-20/h2-16H,17-19H2,1H3,(H,28,29)
InChIKeyAZGPKKZZBMYLIZ-UHFFFAOYSA-N
XLogP3.61
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione (CID 1149244) is 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCc1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione?
The InChIKey is AZGPKKZZBMYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-30-24-23(25(33)32(27(30)34)19-22-15-9-4-10-16-22)31(18-21-13-7-3-8-14-21)26(29-24)28-17-20-11-5-2-6-12-20/h2-16H,17-19H2,1H3,(H,28,29).
What are the key properties of 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione?
1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione has a molecular weight of 451.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-(benzylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 1149244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).