7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C17H19ClN6O2 — CID 982406

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-4-2-3-5-12(11)18)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)
InChIKeyWMQWNGOCKCYSAY-UHFFFAOYSA-N
MW374.83 g/mol
LogP0.53
Rot. Bonds3

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 982406) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID982406
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-4-2-3-5-12(11)18)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)
InChIKeyWMQWNGOCKCYSAY-UHFFFAOYSA-N
XLogP0.53
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 982406) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is WMQWNGOCKCYSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-4-2-3-5-12(11)18)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26).
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 374.83 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 982406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).