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

C29H24Cl2N6O2 — CID 72713000

IUPACphenyl 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)Oc1ccccc1
InChIInChI=1S/C29H24Cl2N6O2/c30-19-10-12-21(13-11-19)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-20(15-17-36)34-29(38)39-22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H,34,38)
InChIKeyARJDJIBUVUCWLQ-UHFFFAOYSA-N
MW559.46 g/mol
LogP6.55
Rot. Bonds5

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

phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 72713000) has the molecular formula C29H24Cl2N6O2 and a molecular weight of 559.46 g/mol. Its IUPAC name is phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID72713000
Molecular FormulaC29H24Cl2N6O2
Molecular Weight559.46 g/mol
Exact Mass558.13
IUPAC Namephenyl 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)Oc1ccccc1
InChIInChI=1S/C29H24Cl2N6O2/c30-19-10-12-21(13-11-19)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-20(15-17-36)34-29(38)39-22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H,34,38)
InChIKeyARJDJIBUVUCWLQ-UHFFFAOYSA-N
XLogP6.55
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 72713000) is phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for phenyl 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)Oc1ccccc1.
What is the InChIKey of phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is ARJDJIBUVUCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O2/c30-19-10-12-21(13-11-19)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-20(15-17-36)34-29(38)39-22-6-2-1-3-7-22/h1-13,18,20H,14-17H2,(H,34,38).
What are the key properties of phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 559.46 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 72713000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).