[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C20H22N6O5 — CID 164806064

IUPAC[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2nc[nH]c12
InChIInChI=1S/C20H22N6O5/c1-2-29-18-14-17(22-11-21-14)24-20(25-18)23-13-4-3-12(15-16(13)31-10-9-30-15)19(27)26-5-7-28-8-6-26/h3-4,11H,2,5-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyBSWGBDGHKOFWHT-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.74
Rot. Bonds5

About [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 164806064) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
PubChem CID164806064
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2nc[nH]c12
InChIInChI=1S/C20H22N6O5/c1-2-29-18-14-17(22-11-21-14)24-20(25-18)23-13-4-3-12(15-16(13)31-10-9-30-15)19(27)26-5-7-28-8-6-26/h3-4,11H,2,5-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyBSWGBDGHKOFWHT-UHFFFAOYSA-N
XLogP1.74
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 164806064) is [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2nc[nH]c12.
What is the InChIKey of [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is BSWGBDGHKOFWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-2-29-18-14-17(22-11-21-14)24-20(25-18)23-13-4-3-12(15-16(13)31-10-9-30-15)19(27)26-5-7-28-8-6-26/h3-4,11H,2,5-10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?
[5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 426.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-ethoxy-7H-purin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164806064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).