7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione

C18H19ClN6O2 — CID 22029892

IUPAC7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC4CC3CN4)n2-c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H19ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(13-6-4-3-5-12(13)19)17(21-15)24-9-10-7-11(24)8-20-10/h3-6,10-11,20H,7-9H2,1-2H3
InChIKeyYGMBDBHIYDNTFO-UHFFFAOYSA-N
MW386.84 g/mol
LogP0.63
Rot. Bonds2

About 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione

7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione (PubChem CID 22029892) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione
PubChem CID22029892
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC4CC3CN4)n2-c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H19ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(13-6-4-3-5-12(13)19)17(21-15)24-9-10-7-11(24)8-20-10/h3-6,10-11,20H,7-9H2,1-2H3
InChIKeyYGMBDBHIYDNTFO-UHFFFAOYSA-N
XLogP0.63
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione (CID 22029892) is 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CC4CC3CN4)n2-c2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is YGMBDBHIYDNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(13-6-4-3-5-12(13)19)17(21-15)24-9-10-7-11(24)8-20-10/h3-6,10-11,20H,7-9H2,1-2H3.
What are the key properties of 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione?
7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 386.84 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).