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

C24H27N7O4S — CID 42613595

IUPAC6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCOCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H27N7O4S/c1-33-13-20(32)30-5-2-15(3-6-30)4-7-31-23-21(22(26)27-14-28-23)29-24(31)36-19-11-18-17(10-16(19)12-25)34-8-9-35-18/h10-11,14-15H,2-9,13H2,1H3,(H2,26,27,28)
InChIKeyGTNWZNNJBNNOJH-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.48
Rot. Bonds7

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

6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 42613595) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID42613595
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCOCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H27N7O4S/c1-33-13-20(32)30-5-2-15(3-6-30)4-7-31-23-21(22(26)27-14-28-23)29-24(31)36-19-11-18-17(10-16(19)12-25)34-8-9-35-18/h10-11,14-15H,2-9,13H2,1H3,(H2,26,27,28)
InChIKeyGTNWZNNJBNNOJH-UHFFFAOYSA-N
XLogP2.48
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-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-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 42613595) is 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-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-(2-methoxyacetyl)piperidin-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-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is COCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is GTNWZNNJBNNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-33-13-20(32)30-5-2-15(3-6-30)4-7-31-23-21(22(26)27-14-28-23)29-24(31)36-19-11-18-17(10-16(19)12-25)34-8-9-35-18/h10-11,14-15H,2-9,13H2,1H3,(H2,26,27,28).
What are the key properties of 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 509.59 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-9-[2-[1-(2-methoxyacetyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 42613595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).