N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide

C22H20N6O3 — CID 44601535

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide
SMILESO=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N6O3/c29-19(23-10-16-6-7-17-18(8-16)31-14-30-17)11-28-13-27-20-21(25-12-26-22(20)28)24-9-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,23,29)(H,24,25,26)
InChIKeyYPDOXDZHESHUNB-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.48
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide (PubChem CID 44601535) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide
PubChem CID44601535
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide
SMILESO=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N6O3/c29-19(23-10-16-6-7-17-18(8-16)31-14-30-17)11-28-13-27-20-21(25-12-26-22(20)28)24-9-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,23,29)(H,24,25,26)
InChIKeyYPDOXDZHESHUNB-UHFFFAOYSA-N
XLogP2.48
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide (CID 44601535) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide is O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide?
The InChIKey is YPDOXDZHESHUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c29-19(23-10-16-6-7-17-18(8-16)31-14-30-17)11-28-13-27-20-21(25-12-26-22(20)28)24-9-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,23,29)(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide has a molecular weight of 416.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(benzylamino)purin-9-yl]acetamide is sourced from PubChem (CID 44601535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).