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

C25H29N7O4S — CID 42613939

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

6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 42613939) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
• PubChem CID: 42613939
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
• SMILES: CC(C)(O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H29N7O4S/c1-25(2,34)23(33)31-6-3-15(4-7-31)5-8-32-22-20(21(27)28-14-29-22)30-24(32)37-19-12-18-17(11-16(19)13-26)35-9-10-36-18/h11-12,14-15,34H,3-10H2,1-2H3,(H2,27,28,29)
• InChIKey: UIRUKJHGVRAZIK-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 152.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)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-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 42613939) is 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)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-hydroxy-2-methylpropanoyl)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-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CC(C)(O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?

The InChIKey is UIRUKJHGVRAZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-25(2,34)23(33)31-6-3-15(4-7-31)5-8-32-22-20(21(27)28-14-29-22)30-24(32)37-19-12-18-17(11-16(19)13-26)35-9-10-36-18/h11-12,14-15,34H,3-10H2,1-2H3,(H2,27,28,29).

What are the key properties of 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?

6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 523.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-9-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 42613939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).