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

C28H28Cl2N6O2 — CID 155511969

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C28H28Cl2N6O2/c29-19-5-7-21(8-6-19)36-25(22-3-1-2-4-23(22)30)34-24-26(31-17-32-27(24)36)35-13-9-20(10-14-35)33-28(37)18-11-15-38-16-12-18/h1-8,17-18,20H,9-16H2,(H,33,37)
InChIKeyWSPKZCKHEJXVBN-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.30
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide (PubChem CID 155511969) has the molecular formula C28H28Cl2N6O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide
PubChem CID155511969
Molecular FormulaC28H28Cl2N6O2
Molecular Weight551.48 g/mol
Exact Mass550.17
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCOCC1
InChIInChI=1S/C28H28Cl2N6O2/c29-19-5-7-21(8-6-19)36-25(22-3-1-2-4-23(22)30)34-24-26(31-17-32-27(24)36)35-13-9-20(10-14-35)33-28(37)18-11-15-38-16-12-18/h1-8,17-18,20H,9-16H2,(H,33,37)
InChIKeyWSPKZCKHEJXVBN-UHFFFAOYSA-N
XLogP5.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide (CID 155511969) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCOCC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide?
The InChIKey is WSPKZCKHEJXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O2/c29-19-5-7-21(8-6-19)36-25(22-3-1-2-4-23(22)30)34-24-26(31-17-32-27(24)36)35-13-9-20(10-14-35)33-28(37)18-11-15-38-16-12-18/h1-8,17-18,20H,9-16H2,(H,33,37).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 155511969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).