7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one

C19H21ClN6O2 — CID 135829586

IUPAC7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one
SMILESO=c1[nH]c(OC2CCC2)nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c12
InChIInChI=1S/C19H21ClN6O2/c20-13-6-1-2-7-14(13)26-15-16(23-19(26)25-10-8-21-9-11-25)22-18(24-17(15)27)28-12-4-3-5-12/h1-2,6-7,12,21H,3-5,8-11H2,(H,22,24,27)
InChIKeyCGTWOBUUJXHBEJ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.10
Rot. Bonds4

About 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one

7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one (PubChem CID 135829586) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one
PubChem CID135829586
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one
SMILESO=c1[nH]c(OC2CCC2)nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c12
InChIInChI=1S/C19H21ClN6O2/c20-13-6-1-2-7-14(13)26-15-16(23-19(26)25-10-8-21-9-11-25)22-18(24-17(15)27)28-12-4-3-5-12/h1-2,6-7,12,21H,3-5,8-11H2,(H,22,24,27)
InChIKeyCGTWOBUUJXHBEJ-UHFFFAOYSA-N
XLogP2.10
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one?
The IUPAC name of 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one (CID 135829586) is 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one.
What is the SMILES notation for 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one?
The canonical SMILES for 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one is O=c1[nH]c(OC2CCC2)nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c12.
What is the InChIKey of 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one?
The InChIKey is CGTWOBUUJXHBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c20-13-6-1-2-7-14(13)26-15-16(23-19(26)25-10-8-21-9-11-25)22-18(24-17(15)27)28-12-4-3-5-12/h1-2,6-7,12,21H,3-5,8-11H2,(H,22,24,27).
What are the key properties of 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one?
7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one has a molecular weight of 400.87 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one is sourced from PubChem (CID 135829586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).