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

C27H22Cl2N8O — CID 135156281

IUPAC4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccn1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H22Cl2N8O/c28-18-8-10-19(11-9-18)37-24(20-5-1-2-6-21(20)29)34-23-25(31-17-32-26(23)37)35-13-15-36(16-14-35)27(38)33-22-7-3-4-12-30-22/h1-12,17H,13-16H2,(H,30,33,38)
InChIKeyFLDMTNMBEOEUAH-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.54
Rot. Bonds4

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

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide (PubChem CID 135156281) has the molecular formula C27H22Cl2N8O and a molecular weight of 545.43 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide
PubChem CID135156281
Molecular FormulaC27H22Cl2N8O
Molecular Weight545.43 g/mol
Exact Mass544.13
IUPAC Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccn1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H22Cl2N8O/c28-18-8-10-19(11-9-18)37-24(20-5-1-2-6-21(20)29)34-23-25(31-17-32-26(23)37)35-13-15-36(16-14-35)27(38)33-22-7-3-4-12-30-22/h1-12,17H,13-16H2,(H,30,33,38)
InChIKeyFLDMTNMBEOEUAH-UHFFFAOYSA-N
XLogP5.54
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide (CID 135156281) is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide is O=C(Nc1ccccn1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide?
The InChIKey is FLDMTNMBEOEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N8O/c28-18-8-10-19(11-9-18)37-24(20-5-1-2-6-21(20)29)34-23-25(31-17-32-26(23)37)35-13-15-36(16-14-35)27(38)33-22-7-3-4-12-30-22/h1-12,17H,13-16H2,(H,30,33,38).
What are the key properties of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide?
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-pyridin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 135156281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).