1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C25H26N8O3 — CID 117092366

IUPAC1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C25H26N8O3/c34-21-4-2-8-32(21)9-10-33-15-29-22-23(27-14-18-3-1-7-26-12-18)30-25(31-24(22)33)28-13-17-5-6-19-20(11-17)36-16-35-19/h1,3,5-7,11-12,15H,2,4,8-10,13-14,16H2,(H2,27,28,30,31)
InChIKeyROXPDSGMGGWHTC-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.80
Rot. Bonds9

About 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117092366) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117092366
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C25H26N8O3/c34-21-4-2-8-32(21)9-10-33-15-29-22-23(27-14-18-3-1-7-26-12-18)30-25(31-24(22)33)28-13-17-5-6-19-20(11-17)36-16-35-19/h1,3,5-7,11-12,15H,2,4,8-10,13-14,16H2,(H2,27,28,30,31)
InChIKeyROXPDSGMGGWHTC-UHFFFAOYSA-N
XLogP2.80
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117092366) is 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(NCc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is ROXPDSGMGGWHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c34-21-4-2-8-32(21)9-10-33-15-29-22-23(27-14-18-3-1-7-26-12-18)30-25(31-24(22)33)28-13-17-5-6-19-20(11-17)36-16-35-19/h1,3,5-7,11-12,15H,2,4,8-10,13-14,16H2,(H2,27,28,30,31).
What are the key properties of 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 486.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117092366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).