1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one

C27H36N10O2 — CID 117079219

IUPAC1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C27H36N10O2/c38-22-7-3-11-34(22)13-5-10-29-25-24-26(37(20-30-24)19-16-35-12-4-8-23(35)39)32-27(31-25)36-17-14-33(15-18-36)21-6-1-2-9-28-21/h1-2,6,9,20H,3-5,7-8,10-19H2,(H,29,31,32)
InChIKeySDHHSESKJZXAKH-UHFFFAOYSA-N
MW532.65 g/mol
LogP1.59
Rot. Bonds10

About 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117079219) has the molecular formula C27H36N10O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117079219
Molecular FormulaC27H36N10O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C27H36N10O2/c38-22-7-3-11-34(22)13-5-10-29-25-24-26(37(20-30-24)19-16-35-12-4-8-23(35)39)32-27(31-25)36-17-14-33(15-18-36)21-6-1-2-9-28-21/h1-2,6,9,20H,3-5,7-8,10-19H2,(H,29,31,32)
InChIKeySDHHSESKJZXAKH-UHFFFAOYSA-N
XLogP1.59
TPSA115.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one 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 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117079219) is 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1ncn2CCN1CCCC1=O.
What is the InChIKey of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is SDHHSESKJZXAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O2/c38-22-7-3-11-34(22)13-5-10-29-25-24-26(37(20-30-24)19-16-35-12-4-8-23(35)39)32-27(31-25)36-17-14-33(15-18-36)21-6-1-2-9-28-21/h1-2,6,9,20H,3-5,7-8,10-19H2,(H,29,31,32).
What are the key properties of 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 532.65 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117079219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).