1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C26H29N7O4S — CID 51348819

IUPAC1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ncc(C)o3)OCCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C26H29N7O4S/c1-15-12-28-25(37-15)18-10-19-20(36-9-8-35-19)11-21(18)38-26-31-22-23(27)29-14-30-24(22)33(26)7-5-17-4-3-6-32(13-17)16(2)34/h10-12,14,17H,3-9,13H2,1-2H3,(H2,27,29,30)
InChIKeyOWVLCWIRBLJLDA-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51348819) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51348819
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ncc(C)o3)OCCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C26H29N7O4S/c1-15-12-28-25(37-15)18-10-19-20(36-9-8-35-19)11-21(18)38-26-31-22-23(27)29-14-30-24(22)33(26)7-5-17-4-3-6-32(13-17)16(2)34/h10-12,14,17H,3-9,13H2,1-2H3,(H2,27,29,30)
InChIKeyOWVLCWIRBLJLDA-UHFFFAOYSA-N
XLogP3.94
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51348819) is 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3-c3ncc(C)o3)OCCO4)nc3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is OWVLCWIRBLJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-15-12-28-25(37-15)18-10-19-20(36-9-8-35-19)11-21(18)38-26-31-22-23(27)29-14-30-24(22)33(26)7-5-17-4-3-6-32(13-17)16(2)34/h10-12,14,17H,3-9,13H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 535.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-amino-8-[[7-(5-methyl-1,3-oxazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51348819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).