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

C26H29N7O4S — CID 67115708

IUPAC1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ccc(CN)o3)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C26H29N7O4S/c1-15(34)32-7-4-16(5-8-32)6-9-33-25-23(24(28)29-13-30-25)31-26(33)38-22-11-21-20(35-14-36-21)10-18(22)19-3-2-17(12-27)37-19/h2-3,10-11,13,16H,4-9,12,14,27H2,1H3,(H2,28,29,30)
InChIKeyKURVEFGSPSLPOH-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.66
Rot. Bonds7

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

1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 67115708) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID67115708
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ccc(CN)o3)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C26H29N7O4S/c1-15(34)32-7-4-16(5-8-32)6-9-33-25-23(24(28)29-13-30-25)31-26(33)38-22-11-21-20(35-14-36-21)10-18(22)19-3-2-17(12-27)37-19/h2-3,10-11,13,16H,4-9,12,14,27H2,1H3,(H2,28,29,30)
InChIKeyKURVEFGSPSLPOH-UHFFFAOYSA-N
XLogP3.66
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-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-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 67115708) is 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ccc(CN)o3)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is KURVEFGSPSLPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-15(34)32-7-4-16(5-8-32)6-9-33-25-23(24(28)29-13-30-25)31-26(33)38-22-11-21-20(35-14-36-21)10-18(22)19-3-2-17(12-27)37-19/h2-3,10-11,13,16H,4-9,12,14,27H2,1H3,(H2,28,29,30).
What are the key properties of 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 535.63 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-amino-8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67115708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).