1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C31H36N8O3 — CID 117080612

IUPAC1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-36-15-17-38(18-16-36)31(41)24-11-9-23(10-12-24)28-34-29(32-13-21-42-25-6-3-2-4-7-25)27-30(35-28)39(22-33-27)20-19-37-14-5-8-26(37)40/h2-4,6-7,9-12,22H,5,8,13-21H2,1H3,(H,32,34,35)
InChIKeyQWHPTWZLXJOFBK-UHFFFAOYSA-N
MW568.68 g/mol
LogP2.99
Rot. Bonds10

About 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117080612) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117080612
Molecular FormulaC31H36N8O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1
InChIInChI=1S/C31H36N8O3/c1-36-15-17-38(18-16-36)31(41)24-11-9-23(10-12-24)28-34-29(32-13-21-42-25-6-3-2-4-7-25)27-30(35-28)39(22-33-27)20-19-37-14-5-8-26(37)40/h2-4,6-7,9-12,22H,5,8,13-21H2,1H3,(H,32,34,35)
InChIKeyQWHPTWZLXJOFBK-UHFFFAOYSA-N
XLogP2.99
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
1-[2-[6-anilino-2-(4-methoxyphenyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117084319
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484
1-[2-[2-[(2-methylpyrazol-3-yl)amino]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117092064
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117087785
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117080612) is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is QWHPTWZLXJOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-36-15-17-38(18-16-36)31(41)24-11-9-23(10-12-24)28-34-29(32-13-21-42-25-6-3-2-4-7-25)27-30(35-28)39(22-33-27)20-19-37-14-5-8-26(37)40/h2-4,6-7,9-12,22H,5,8,13-21H2,1H3,(H,32,34,35).
What are the key properties of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 568.68 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117080612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).