2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine

C29H25Cl2FN8 — CID 135165006

IUPAC2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine
SMILESN/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C29H25Cl2FN8/c30-18-5-11-22(12-6-18)40-26(23-3-1-2-4-24(23)31)38-25-27(34-17-35-28(25)40)39-15-13-21(14-16-39)37-29(33)36-20-9-7-19(32)8-10-20/h1-12,17,21H,13-16H2,(H3,33,36,37)
InChIKeyBFKBZYYKJIZODR-UHFFFAOYSA-N
MW575.48 g/mol
LogP6.32
Rot. Bonds5

About 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine

2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine (PubChem CID 135165006) has the molecular formula C29H25Cl2FN8 and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine
PubChem CID135165006
Molecular FormulaC29H25Cl2FN8
Molecular Weight575.48 g/mol
Exact Mass574.16
IUPAC Name2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine
SMILESN/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C29H25Cl2FN8/c30-18-5-11-22(12-6-18)40-26(23-3-1-2-4-24(23)31)38-25-27(34-17-35-28(25)40)39-15-13-21(14-16-39)37-29(33)36-20-9-7-19(32)8-10-20/h1-12,17,21H,13-16H2,(H3,33,36,37)
InChIKeyBFKBZYYKJIZODR-UHFFFAOYSA-N
XLogP6.32
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine?
The IUPAC name of 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine (CID 135165006) is 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine is N/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine?
The InChIKey is BFKBZYYKJIZODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN8/c30-18-5-11-22(12-6-18)40-26(23-3-1-2-4-24(23)31)38-25-27(34-17-35-28(25)40)39-15-13-21(14-16-39)37-29(33)36-20-9-7-19(32)8-10-20/h1-12,17,21H,13-16H2,(H3,33,36,37).
What are the key properties of 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine?
2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine has a molecular weight of 575.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 135165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).