1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C23H17Cl2F3N6O — CID 135156335

IUPAC1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N6O/c24-14-5-7-15(8-6-14)34-19(16-3-1-2-4-17(16)25)31-18-20(29-13-30-21(18)34)32-9-11-33(12-10-32)22(35)23(26,27)28/h1-8,13H,9-12H2
InChIKeyZXCFLNUTQVADTD-UHFFFAOYSA-N
MW521.33 g/mol
LogP5.00
Rot. Bonds3

About 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 135156335) has the molecular formula C23H17Cl2F3N6O and a molecular weight of 521.33 g/mol. Its IUPAC name is 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID135156335
Molecular FormulaC23H17Cl2F3N6O
Molecular Weight521.33 g/mol
Exact Mass520.08
IUPAC Name1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H17Cl2F3N6O/c24-14-5-7-15(8-6-14)34-19(16-3-1-2-4-17(16)25)31-18-20(29-13-30-21(18)34)32-9-11-33(12-10-32)22(35)23(26,27)28/h1-8,13H,9-12H2
InChIKeyZXCFLNUTQVADTD-UHFFFAOYSA-N
XLogP5.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 135156335) is 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZXCFLNUTQVADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N6O/c24-14-5-7-15(8-6-14)34-19(16-3-1-2-4-17(16)25)31-18-20(29-13-30-21(18)34)32-9-11-33(12-10-32)22(35)23(26,27)28/h1-8,13H,9-12H2.
What are the key properties of 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 521.33 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 135156335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).