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

C27H27Cl2N7O2 — CID 155547378

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H27Cl2N7O2/c28-18-5-7-20(8-6-18)36-24(21-3-1-2-4-22(21)29)33-23-25(30-17-31-26(23)36)34-11-9-19(10-12-34)32-27(37)35-13-15-38-16-14-35/h1-8,17,19H,9-16H2,(H,32,37)
InChIKeyAGSJJFMDGYPIHE-UHFFFAOYSA-N
MW552.47 g/mol
LogP4.80
Rot. Bonds4

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide (PubChem CID 155547378) has the molecular formula C27H27Cl2N7O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide
PubChem CID155547378
Molecular FormulaC27H27Cl2N7O2
Molecular Weight552.47 g/mol
Exact Mass551.16
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)N1CCOCC1
InChIInChI=1S/C27H27Cl2N7O2/c28-18-5-7-20(8-6-18)36-24(21-3-1-2-4-22(21)29)33-23-25(30-17-31-26(23)36)34-11-9-19(10-12-34)32-27(37)35-13-15-38-16-14-35/h1-8,17,19H,9-16H2,(H,32,37)
InChIKeyAGSJJFMDGYPIHE-UHFFFAOYSA-N
XLogP4.80
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 54.80
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]morpholine-4-carboxamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide (CID 155547378) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)N1CCOCC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide?
The InChIKey is AGSJJFMDGYPIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O2/c28-18-5-7-20(8-6-18)36-24(21-3-1-2-4-22(21)29)33-23-25(30-17-31-26(23)36)34-11-9-19(10-12-34)32-27(37)35-13-15-38-16-14-35/h1-8,17,19H,9-16H2,(H,32,37).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 4.80, 4 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]morpholine-4-carboxamide is sourced from PubChem (CID 155547378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).