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

C26H26Cl2N6O — CID 58154389

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
SMILESCCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28/h3-10,16H,2,11-15H2,1H3,(H2,29,35)
InChIKeyHHBPLKMWFGGEST-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.66
Rot. Bonds6

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

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide (PubChem CID 58154389) has the molecular formula C26H26Cl2N6O and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
PubChem CID58154389
Molecular FormulaC26H26Cl2N6O
Molecular Weight509.44 g/mol
Exact Mass508.15
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
SMILESCCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28/h3-10,16H,2,11-15H2,1H3,(H2,29,35)
InChIKeyHHBPLKMWFGGEST-UHFFFAOYSA-N
XLogP5.66
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide (CID 58154389) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide is CCCC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide?
The InChIKey is HHBPLKMWFGGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O/c1-2-11-26(25(29)35)12-14-33(15-13-26)23-21-24(31-16-30-23)34(18-9-7-17(27)8-10-18)22(32-21)19-5-3-4-6-20(19)28/h3-10,16H,2,11-15H2,1H3,(H2,29,35).
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide is sourced from PubChem (CID 58154389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).