11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H21N5OS — CID 110237017

About 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 110237017) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 110237017
• Molecular Formula: C24H21N5OS
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.15
• IUPAC Name: 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1cccc2n1CC1CC2CN(c2ncc(-c3ccccn3)c(-c3cccs3)n2)C1
• InChI: InChI=1S/C24H21N5OS/c30-22-8-3-6-20-17-11-16(14-29(20)22)13-28(15-17)24-26-12-18(19-5-1-2-9-25-19)23(27-24)21-7-4-10-31-21/h1-10,12,16-17H,11,13-15H2
• InChIKey: NEZAIYPDOSOJEN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 110237017) is 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(c2ncc(-c3ccccn3)c(-c3cccs3)n2)C1.

What is the InChIKey of 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NEZAIYPDOSOJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c30-22-8-3-6-20-17-11-16(14-29(20)22)13-28(15-17)24-26-12-18(19-5-1-2-9-25-19)23(27-24)21-7-4-10-31-21/h1-10,12,16-17H,11,13-15H2.

What are the key properties of 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 427.53 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-pyridin-2-yl-4-thiophen-2-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 110237017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).