2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile

C17H16ClN7O2 — CID 22029534

IUPAC2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile
SMILESN#CCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl
InChIInChI=1S/C17H16ClN7O2/c18-11-3-1-2-4-12(11)25-13-14(21-16(25)23-9-6-20-7-10-23)24(8-5-19)17(27)22-15(13)26/h1-4,20H,6-10H2,(H,22,26,27)
InChIKeyLJQDBEKDPDVHLZ-UHFFFAOYSA-N
MW385.82 g/mol
LogP0.46
Rot. Bonds3

About 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile

2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile (PubChem CID 22029534) has the molecular formula C17H16ClN7O2 and a molecular weight of 385.82 g/mol. Its IUPAC name is 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile
PubChem CID22029534
Molecular FormulaC17H16ClN7O2
Molecular Weight385.82 g/mol
Exact Mass385.11
IUPAC Name2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile
SMILESN#CCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl
InChIInChI=1S/C17H16ClN7O2/c18-11-3-1-2-4-12(11)25-13-14(21-16(25)23-9-6-20-7-10-23)24(8-5-19)17(27)22-15(13)26/h1-4,20H,6-10H2,(H,22,26,27)
InChIKeyLJQDBEKDPDVHLZ-UHFFFAOYSA-N
XLogP0.46
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile?
The IUPAC name of 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile (CID 22029534) is 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile.
What is the SMILES notation for 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile?
The canonical SMILES for 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile is N#CCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.
What is the InChIKey of 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile?
The InChIKey is LJQDBEKDPDVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O2/c18-11-3-1-2-4-12(11)25-13-14(21-16(25)23-9-6-20-7-10-23)24(8-5-19)17(27)22-15(13)26/h1-4,20H,6-10H2,(H,22,26,27).
What are the key properties of 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile?
2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile has a molecular weight of 385.82 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetonitrile is sourced from PubChem (CID 22029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).