6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile

C21H21N7O3S — CID 71451644

IUPAC6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCO2
InChIInChI=1S/C21H21N7O3S/c22-9-14-7-15-16(31-12-30-15)8-17(14)32-21-26-18-19(23)24-10-25-20(18)28(21)6-3-13-1-4-27(11-29)5-2-13/h7-8,10-11,13H,1-6,12H2,(H2,23,24,25)
InChIKeyQSDSHLSWBPGJKU-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.42
Rot. Bonds6

About 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile

6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (PubChem CID 71451644) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
PubChem CID71451644
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCO2
InChIInChI=1S/C21H21N7O3S/c22-9-14-7-15-16(31-12-30-15)8-17(14)32-21-26-18-19(23)24-10-25-20(18)28(21)6-3-13-1-4-27(11-29)5-2-13/h7-8,10-11,13H,1-6,12H2,(H2,23,24,25)
InChIKeyQSDSHLSWBPGJKU-UHFFFAOYSA-N
XLogP2.42
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.42
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-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (CID 71451644) is 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile is N#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C=O)CC1)OCO2.
What is the InChIKey of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is QSDSHLSWBPGJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c22-9-14-7-15-16(31-12-30-15)8-17(14)32-21-26-18-19(23)24-10-25-20(18)28(21)6-3-13-1-4-27(11-29)5-2-13/h7-8,10-11,13H,1-6,12H2,(H2,23,24,25).
What are the key properties of 6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
6-[6-amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 451.51 g/mol, XLogP of 2.42, 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-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 71451644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).