N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine

C22H17N5S — CID 117081803

IUPACN-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(CNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H17N5S/c1-3-7-16(8-4-1)13-23-21-19-22(27(15-24-19)18-11-12-28-14-18)26-20(25-21)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,23,25,26)
InChIKeyBZOKYOWXCYFQBB-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.16
Rot. Bonds5

About N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine

N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine (PubChem CID 117081803) has the molecular formula C22H17N5S and a molecular weight of 383.48 g/mol. Its IUPAC name is N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
PubChem CID117081803
Molecular FormulaC22H17N5S
Molecular Weight383.48 g/mol
Exact Mass383.12
IUPAC NameN-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(CNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C22H17N5S/c1-3-7-16(8-4-1)13-23-21-19-22(27(15-24-19)18-11-12-28-14-18)26-20(25-21)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,23,25,26)
InChIKeyBZOKYOWXCYFQBB-UHFFFAOYSA-N
XLogP5.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
CID 117086080
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine (CID 117081803) is N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine is c1ccc(CNc2nc(-c3ccccc3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is BZOKYOWXCYFQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S/c1-3-7-16(8-4-1)13-23-21-19-22(27(15-24-19)18-11-12-28-14-18)26-20(25-21)17-9-5-2-6-10-17/h1-12,14-15H,13H2,(H,23,25,26).
What are the key properties of N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine?
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 383.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).