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

C28H23Cl2N7O — CID 135156285

IUPAC4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23Cl2N7O/c29-19-10-12-21(13-11-19)37-25(22-8-4-5-9-23(22)30)34-24-26(31-18-32-27(24)37)35-14-16-36(17-15-35)28(38)33-20-6-2-1-3-7-20/h1-13,18H,14-17H2,(H,33,38)
InChIKeyNORUGDRALOUTSU-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.14
Rot. Bonds4

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

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 135156285) has the molecular formula C28H23Cl2N7O and a molecular weight of 544.45 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID135156285
Molecular FormulaC28H23Cl2N7O
Molecular Weight544.45 g/mol
Exact Mass543.13
IUPAC Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H23Cl2N7O/c29-19-10-12-21(13-11-19)37-25(22-8-4-5-9-23(22)30)34-24-26(31-18-32-27(24)37)35-14-16-36(17-15-35)28(38)33-20-6-2-1-3-7-20/h1-13,18H,14-17H2,(H,33,38)
InChIKeyNORUGDRALOUTSU-UHFFFAOYSA-N
XLogP6.14
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide (CID 135156285) is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is NORUGDRALOUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N7O/c29-19-10-12-21(13-11-19)37-25(22-8-4-5-9-23(22)30)34-24-26(31-18-32-27(24)37)35-14-16-36(17-15-35)28(38)33-20-6-2-1-3-7-20/h1-13,18H,14-17H2,(H,33,38).
What are the key properties of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide?
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 544.45 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 135156285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).