2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C21H25N7O2 — CID 44601538

IUPAC2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCCCN1CCCC1=O
InChIInChI=1S/C21H25N7O2/c29-17(22-9-5-11-27-10-4-8-18(27)30)13-28-15-26-19-20(24-14-25-21(19)28)23-12-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2,(H,22,29)(H,23,24,25)
InChIKeyLXZQFAKOJLEYHI-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.57
Rot. Bonds9

About 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 44601538) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID44601538
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCCCN1CCCC1=O
InChIInChI=1S/C21H25N7O2/c29-17(22-9-5-11-27-10-4-8-18(27)30)13-28-15-26-19-20(24-14-25-21(19)28)23-12-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2,(H,22,29)(H,23,24,25)
InChIKeyLXZQFAKOJLEYHI-UHFFFAOYSA-N
XLogP1.57
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 44601538) is 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCCCN1CCCC1=O.
What is the InChIKey of 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is LXZQFAKOJLEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c29-17(22-9-5-11-27-10-4-8-18(27)30)13-28-15-26-19-20(24-14-25-21(19)28)23-12-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2,(H,22,29)(H,23,24,25).
What are the key properties of 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 407.48 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)purin-9-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 44601538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).