N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine

C20H24N6O3 — CID 10960266

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
SMILESCC(C)n1cnc2c(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C20H24N6O3/c1-13(2)26-11-22-17-18(25-5-7-27-8-6-25)23-20(24-19(17)26)21-10-14-3-4-15-16(9-14)29-12-28-15/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,21,23,24)
InChIKeyDFECZZBJMSJXBA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.58
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine (PubChem CID 10960266) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
PubChem CID10960266
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
SMILESCC(C)n1cnc2c(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C20H24N6O3/c1-13(2)26-11-22-17-18(25-5-7-27-8-6-25)23-20(24-19(17)26)21-10-14-3-4-15-16(9-14)29-12-28-15/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,21,23,24)
InChIKeyDFECZZBJMSJXBA-UHFFFAOYSA-N
XLogP2.58
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine (CID 10960266) is N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine is CC(C)n1cnc2c(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine?
The InChIKey is DFECZZBJMSJXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13(2)26-11-22-17-18(25-5-7-27-8-6-25)23-20(24-19(17)26)21-10-14-3-4-15-16(9-14)29-12-28-15/h3-4,9,11,13H,5-8,10,12H2,1-2H3,(H,21,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine has a molecular weight of 396.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine is sourced from PubChem (CID 10960266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).