[3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C22H23N7O2S — CID 123533852

About [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 123533852) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone
• PubChem CID: 123533852
• Molecular Formula: C22H23N7O2S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.16
• IUPAC Name: [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone
• SMILES: CC1CN(C(=O)N2CCc3c(sc4ncnc(Nc5cnc6c(c5)C=N6)c34)C2)CC(C)O1
• InChI: InChI=1S/C22H23N7O2S/c1-12-8-29(9-13(2)31-12)22(30)28-4-3-16-17(10-28)32-21-18(16)20(25-11-26-21)27-15-5-14-6-23-19(14)24-7-15/h5-7,11-13H,3-4,8-10H2,1-2H3,(H,25,26,27)
• InChIKey: UESLVFJJHUSMOO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 95.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 123533852) is [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)N2CCc3c(sc4ncnc(Nc5cnc6c(c5)C=N6)c34)C2)CC(C)O1.

What is the InChIKey of [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone?

The InChIKey is UESLVFJJHUSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-12-8-29(9-13(2)31-12)22(30)28-4-3-16-17(10-28)32-21-18(16)20(25-11-26-21)27-15-5-14-6-23-19(14)24-7-15/h5-7,11-13H,3-4,8-10H2,1-2H3,(H,25,26,27).

What are the key properties of [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone?

[3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 449.54 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-4-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 123533852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).