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

C27H31N7O4S — CID 51348673

IUPAC1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-c3ccc(CN)o3)OCCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C27H31N7O4S/c1-16(35)33-7-2-3-17(14-33)6-8-34-26-24(25(29)30-15-31-26)32-27(34)39-23-12-22-21(36-9-10-37-22)11-19(23)20-5-4-18(13-28)38-20/h4-5,11-12,15,17H,2-3,6-10,13-14,28H2,1H3,(H2,29,30,31)
InChIKeyWFMYCFFJMAFKEV-UHFFFAOYSA-N
MW549.66 g/mol
LogP3.70
Rot. Bonds7

About 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51348673) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51348673
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-c3ccc(CN)o3)OCCO4)nc3c(N)ncnc32)C1
InChIInChI=1S/C27H31N7O4S/c1-16(35)33-7-2-3-17(14-33)6-8-34-26-24(25(29)30-15-31-26)32-27(34)39-23-12-22-21(36-9-10-37-22)11-19(23)20-5-4-18(13-28)38-20/h4-5,11-12,15,17H,2-3,6-10,13-14,28H2,1H3,(H2,29,30,31)
InChIKeyWFMYCFFJMAFKEV-UHFFFAOYSA-N
XLogP3.70
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51348673) is 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-(aminomethyl)furan-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-(aminomethyl)furan-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-c3ccc(CN)o3)OCCO4)nc3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is WFMYCFFJMAFKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-16(35)33-7-2-3-17(14-33)6-8-34-26-24(25(29)30-15-31-26)32-27(34)39-23-12-22-21(36-9-10-37-22)11-19(23)20-5-4-18(13-28)38-20/h4-5,11-12,15,17H,2-3,6-10,13-14,28H2,1H3,(H2,29,30,31).
What are the key properties of 1-[3-[2-[6-amino-8-[[7-[5-(aminomethyl)furan-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-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 549.66 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 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-(aminomethyl)furan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51348673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).