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

C27H28Cl2N6O — CID 72713196

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O/c1-2-3-8-23(36)32-19-13-15-34(16-14-19)26-24-27(31-17-30-26)35(20-11-9-18(28)10-12-20)25(33-24)21-6-4-5-7-22(21)29/h4-7,9-12,17,19H,2-3,8,13-16H2,1H3,(H,32,36)
InChIKeyJSIOAJBHLWGADL-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.06
Rot. Bonds7

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide (PubChem CID 72713196) has the molecular formula C27H28Cl2N6O and a molecular weight of 523.47 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide
PubChem CID72713196
Molecular FormulaC27H28Cl2N6O
Molecular Weight523.47 g/mol
Exact Mass522.17
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O/c1-2-3-8-23(36)32-19-13-15-34(16-14-19)26-24-27(31-17-30-26)35(20-11-9-18(28)10-12-20)25(33-24)21-6-4-5-7-22(21)29/h4-7,9-12,17,19H,2-3,8,13-16H2,1H3,(H,32,36)
InChIKeyJSIOAJBHLWGADL-UHFFFAOYSA-N
XLogP6.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.06
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]pentanamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide (CID 72713196) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide is CCCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide?
The InChIKey is JSIOAJBHLWGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O/c1-2-3-8-23(36)32-19-13-15-34(16-14-19)26-24-27(31-17-30-26)35(20-11-9-18(28)10-12-20)25(33-24)21-6-4-5-7-22(21)29/h4-7,9-12,17,19H,2-3,8,13-16H2,1H3,(H,32,36).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pentanamide has a molecular weight of 523.47 g/mol, XLogP of 6.06, 7 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]pentanamide is sourced from PubChem (CID 72713196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).