N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide

C22H16N6O — CID 127038252

IUPACN-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc(-c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-11-1-2-12-28/h1-14H,(H2,23,24,25,26,27,29)
InChIKeyBTBUABNCZAREDB-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.06
Rot. Bonds4

About N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide

N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide (PubChem CID 127038252) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide.

Molecular Properties

Compound NameN-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide
PubChem CID127038252
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC NameN-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc(-c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-11-1-2-12-28/h1-14H,(H2,23,24,25,26,27,29)
InChIKeyBTBUABNCZAREDB-UHFFFAOYSA-N
XLogP4.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide?
The IUPAC name of N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide (CID 127038252) is N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide.
What is the SMILES notation for N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide?
The canonical SMILES for N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide is O=C(Nc1ncnc2nc[nH]c12)c1ccc(-c2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide?
The InChIKey is BTBUABNCZAREDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-5-3-15(4-6-17)16-7-9-18(10-8-16)28-11-1-2-12-28/h1-14H,(H2,23,24,25,26,27,29).
What are the key properties of N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide?
N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide has a molecular weight of 380.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7H-purin-6-yl)-4-(4-pyrrol-1-ylphenyl)benzamide is sourced from PubChem (CID 127038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).