1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

C22H24N6O2 — CID 651097

IUPAC1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C22H24N6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-12-10-23-11-13-27)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,23H,10-14H2,1-2H3
InChIKeyRFOQPGZBMDFBEQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.04
Rot. Bonds3

About 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione

1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 651097) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID651097
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C22H24N6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-12-10-23-11-13-27)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,23H,10-14H2,1-2H3
InChIKeyRFOQPGZBMDFBEQ-UHFFFAOYSA-N
XLogP1.04
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione (CID 651097) is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is RFOQPGZBMDFBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-12-10-23-11-13-27)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,23H,10-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione?
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 651097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).