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

C23H25N7O3S — CID 42613728

IUPAC6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H25N7O3S/c1-14(31)29-5-2-15(3-6-29)4-7-30-22-20(21(25)26-13-27-22)28-23(30)34-19-11-18-17(10-16(19)12-24)32-8-9-33-18/h10-11,13,15H,2-9H2,1H3,(H2,25,26,27)
InChIKeyGQQJRZCWWSDOAT-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.85
Rot. Bonds5

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

6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 42613728) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID42613728
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C23H25N7O3S/c1-14(31)29-5-2-15(3-6-29)4-7-30-22-20(21(25)26-13-27-22)28-23(30)34-19-11-18-17(10-16(19)12-24)32-8-9-33-18/h10-11,13,15H,2-9H2,1H3,(H2,25,26,27)
InChIKeyGQQJRZCWWSDOAT-UHFFFAOYSA-N
XLogP2.85
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile 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 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 42613728) is 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is GQQJRZCWWSDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-14(31)29-5-2-15(3-6-29)4-7-30-22-20(21(25)26-13-27-22)28-23(30)34-19-11-18-17(10-16(19)12-24)32-8-9-33-18/h10-11,13,15H,2-9H2,1H3,(H2,25,26,27).
What are the key properties of 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 479.57 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[2-(1-acetylpiperidin-4-yl)ethyl]-6-aminopurin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 42613728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).