2-(9-benzylpurin-6-yl)-3-phenylbenzamide

C25H19N5O — CID 122531264

IUPAC2-(9-benzylpurin-6-yl)-3-phenylbenzamide
SMILESNC(=O)c1cccc(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C25H19N5O/c26-24(31)20-13-7-12-19(18-10-5-2-6-11-18)21(20)22-23-25(28-15-27-22)30(16-29-23)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H2,26,31)
InChIKeyACPIHNSMQQBPOE-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.31
Rot. Bonds5

About 2-(9-benzylpurin-6-yl)-3-phenylbenzamide

2-(9-benzylpurin-6-yl)-3-phenylbenzamide (PubChem CID 122531264) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(9-benzylpurin-6-yl)-3-phenylbenzamide.

Molecular Properties

Compound Name2-(9-benzylpurin-6-yl)-3-phenylbenzamide
PubChem CID122531264
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name2-(9-benzylpurin-6-yl)-3-phenylbenzamide
SMILESNC(=O)c1cccc(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C25H19N5O/c26-24(31)20-13-7-12-19(18-10-5-2-6-11-18)21(20)22-23-25(28-15-27-22)30(16-29-23)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H2,26,31)
InChIKeyACPIHNSMQQBPOE-UHFFFAOYSA-N
XLogP4.31
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-benzylpurin-6-yl)-3-phenylbenzamide?
The IUPAC name of 2-(9-benzylpurin-6-yl)-3-phenylbenzamide (CID 122531264) is 2-(9-benzylpurin-6-yl)-3-phenylbenzamide.
What is the SMILES notation for 2-(9-benzylpurin-6-yl)-3-phenylbenzamide?
The canonical SMILES for 2-(9-benzylpurin-6-yl)-3-phenylbenzamide is NC(=O)c1cccc(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 2-(9-benzylpurin-6-yl)-3-phenylbenzamide?
The InChIKey is ACPIHNSMQQBPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c26-24(31)20-13-7-12-19(18-10-5-2-6-11-18)21(20)22-23-25(28-15-27-22)30(16-29-23)14-17-8-3-1-4-9-17/h1-13,15-16H,14H2,(H2,26,31).
What are the key properties of 2-(9-benzylpurin-6-yl)-3-phenylbenzamide?
2-(9-benzylpurin-6-yl)-3-phenylbenzamide has a molecular weight of 405.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzylpurin-6-yl)-3-phenylbenzamide is sourced from PubChem (CID 122531264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).