N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide

C29H24Cl2FN7 — CID 135165004

IUPACN'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide
SMILESN/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H24Cl2FN7/c30-19-7-11-22(12-8-19)39-27(23-3-1-2-4-24(23)31)37-25-28(34-17-35-29(25)39)38-15-13-21(14-16-38)36-26(33)18-5-9-20(32)10-6-18/h1-12,17,21H,13-16H2,(H2,33,36)
InChIKeyHCRABWSQBUBXAG-UHFFFAOYSA-N
MW560.46 g/mol
LogP6.30
Rot. Bonds5

About N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide

N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide (PubChem CID 135165004) has the molecular formula C29H24Cl2FN7 and a molecular weight of 560.46 g/mol. Its IUPAC name is N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide
PubChem CID135165004
Molecular FormulaC29H24Cl2FN7
Molecular Weight560.46 g/mol
Exact Mass559.15
IUPAC NameN'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide
SMILESN/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H24Cl2FN7/c30-19-7-11-22(12-8-19)39-27(23-3-1-2-4-24(23)31)37-25-28(34-17-35-29(25)39)38-15-13-21(14-16-38)36-26(33)18-5-9-20(32)10-6-18/h1-12,17,21H,13-16H2,(H2,33,36)
InChIKeyHCRABWSQBUBXAG-UHFFFAOYSA-N
XLogP6.30
TPSA85.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
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 N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide?
The IUPAC name of N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide (CID 135165004) is N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide.
What is the SMILES notation for N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide?
The canonical SMILES for N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide is N/C(=N\C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide?
The InChIKey is HCRABWSQBUBXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN7/c30-19-7-11-22(12-8-19)39-27(23-3-1-2-4-24(23)31)37-25-28(34-17-35-29(25)39)38-15-13-21(14-16-38)36-26(33)18-5-9-20(32)10-6-18/h1-12,17,21H,13-16H2,(H2,33,36).
What are the key properties of N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide?
N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide has a molecular weight of 560.46 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 135165004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).