cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

C27H26Cl2N6O2 — CID 155565779

IUPACcyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OC1CCC1
InChIInChI=1S/C27H26Cl2N6O2/c28-17-8-10-19(11-9-17)35-24(21-6-1-2-7-22(21)29)33-23-25(30-16-31-26(23)35)34-14-12-18(13-15-34)32-27(36)37-20-4-3-5-20/h1-2,6-11,16,18,20H,3-5,12-15H2,(H,32,36)
InChIKeyDLDFOCYBQOOWNO-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.04
Rot. Bonds5

About cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 155565779) has the molecular formula C27H26Cl2N6O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID155565779
Molecular FormulaC27H26Cl2N6O2
Molecular Weight537.45 g/mol
Exact Mass536.15
IUPAC Namecyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OC1CCC1
InChIInChI=1S/C27H26Cl2N6O2/c28-17-8-10-19(11-9-17)35-24(21-6-1-2-7-22(21)29)33-23-25(30-16-31-26(23)35)34-14-12-18(13-15-34)32-27(36)37-20-4-3-5-20/h1-2,6-11,16,18,20H,3-5,12-15H2,(H,32,36)
InChIKeyDLDFOCYBQOOWNO-UHFFFAOYSA-N
XLogP6.04
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 155565779) is cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)OC1CCC1.
What is the InChIKey of cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is DLDFOCYBQOOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O2/c28-17-8-10-19(11-9-17)35-24(21-6-1-2-7-22(21)29)33-23-25(30-16-31-26(23)35)34-14-12-18(13-15-34)32-27(36)37-20-4-3-5-20/h1-2,6-11,16,18,20H,3-5,12-15H2,(H,32,36).
What are the key properties of cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 537.45 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 155565779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).