4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide

C25H25N7O2 — CID 117082227

IUPAC4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(NCCCN3CCCC3=O)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H25N7O2/c26-22(34)17-9-11-18(12-10-17)23-29-24(27-13-5-15-31-14-4-8-20(31)33)21-25(30-23)32(16-28-21)19-6-2-1-3-7-19/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H2,26,34)(H,27,29,30)
InChIKeySFCFXMIJDSCUMR-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.01
Rot. Bonds8

About 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide

4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide (PubChem CID 117082227) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide.

Molecular Properties

Compound Name4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
PubChem CID117082227
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(NCCCN3CCCC3=O)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C25H25N7O2/c26-22(34)17-9-11-18(12-10-17)23-29-24(27-13-5-15-31-14-4-8-20(31)33)21-25(30-23)32(16-28-21)19-6-2-1-3-7-19/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H2,26,34)(H,27,29,30)
InChIKeySFCFXMIJDSCUMR-UHFFFAOYSA-N
XLogP3.01
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
CID 117092000
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 56760644
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide?
The IUPAC name of 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide (CID 117082227) is 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide.
What is the SMILES notation for 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide?
The canonical SMILES for 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide is NC(=O)c1ccc(-c2nc(NCCCN3CCCC3=O)c3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide?
The InChIKey is SFCFXMIJDSCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c26-22(34)17-9-11-18(12-10-17)23-29-24(27-13-5-15-31-14-4-8-20(31)33)21-25(30-23)32(16-28-21)19-6-2-1-3-7-19/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H2,26,34)(H,27,29,30).
What are the key properties of 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide?
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide is sourced from PubChem (CID 117082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).