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

C29H23Cl2FN6O — CID 155560783

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIInChI=1S/C29H23Cl2FN6O/c30-18-9-11-20(12-10-18)38-26(21-5-1-3-7-23(21)31)36-25-27(33-17-34-28(25)38)37-15-13-19(14-16-37)35-29(39)22-6-2-4-8-24(22)32/h1-12,17,19H,13-16H2,(H,35,39)
InChIKeyOYZFNFCUBFRNEV-UHFFFAOYSA-N
MW561.45 g/mol
LogP6.33
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 155560783) has the molecular formula C29H23Cl2FN6O and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID155560783
Molecular FormulaC29H23Cl2FN6O
Molecular Weight561.45 g/mol
Exact Mass560.13
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIInChI=1S/C29H23Cl2FN6O/c30-18-9-11-20(12-10-18)38-26(21-5-1-3-7-23(21)31)36-25-27(33-17-34-28(25)38)37-15-13-19(14-16-37)35-29(39)22-6-2-4-8-24(22)32/h1-12,17,19H,13-16H2,(H,35,39)
InChIKeyOYZFNFCUBFRNEV-UHFFFAOYSA-N
XLogP6.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2-fluorobenzamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide (CID 155560783) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is OYZFNFCUBFRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN6O/c30-18-9-11-20(12-10-18)38-26(21-5-1-3-7-23(21)31)36-25-27(33-17-34-28(25)38)37-15-13-19(14-16-37)35-29(39)22-6-2-4-8-24(22)32/h1-12,17,19H,13-16H2,(H,35,39).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 561.45 g/mol, XLogP of 6.33, 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]-2-fluorobenzamide is sourced from PubChem (CID 155560783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).