6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C22H23N7O3S — CID 42613725

IUPAC6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCCO2
InChIInChI=1S/C22H23N7O3S/c23-11-15-9-16-17(32-8-7-31-16)10-18(15)33-22-27-19-20(24)25-12-26-21(19)29(22)6-3-14-1-4-28(13-30)5-2-14/h9-10,12-14H,1-8H2,(H2,24,25,26)
InChIKeyGPIACBXMWIQVDT-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.46
Rot. Bonds6

About 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 42613725) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID42613725
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCCO2
InChIInChI=1S/C22H23N7O3S/c23-11-15-9-16-17(32-8-7-31-16)10-18(15)33-22-27-19-20(24)25-12-26-21(19)29(22)6-3-14-1-4-28(13-30)5-2-14/h9-10,12-14H,1-8H2,(H2,24,25,26)
InChIKeyGPIACBXMWIQVDT-UHFFFAOYSA-N
XLogP2.46
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 42613725) is 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is N#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCCO2.
What is the InChIKey of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is GPIACBXMWIQVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c23-11-15-9-16-17(32-8-7-31-16)10-18(15)33-22-27-19-20(24)25-12-26-21(19)29(22)6-3-14-1-4-28(13-30)5-2-14/h9-10,12-14H,1-8H2,(H2,24,25,26).
What are the key properties of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 465.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 42613725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).