6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C28H27N5O2S2 — CID 121395227

About 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121395227) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121395227
• Molecular Formula: C28H27N5O2S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.16
• IUPAC Name: 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: Cc1ccnc(C(C)Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)n1
• InChI: InChI=1S/C28H27N5O2S2/c1-17-8-9-29-28(30-17)18(2)31-19-6-7-23-25(14-19)36-24-5-3-4-21(27(24)37-23)22-15-20(16-26(34)32-22)33-10-12-35-13-11-33/h3-9,14-16,18,31H,10-13H2,1-2H3,(H,32,34)
• InChIKey: FZDUTXWIMCJNPT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121395227) is 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is Cc1ccnc(C(C)Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)n1.

What is the InChIKey of 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is FZDUTXWIMCJNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S2/c1-17-8-9-29-28(30-17)18(2)31-19-6-7-23-25(14-19)36-24-5-3-4-21(27(24)37-23)22-15-20(16-26(34)32-22)33-10-12-35-13-11-33/h3-9,14-16,18,31H,10-13H2,1-2H3,(H,32,34).

What are the key properties of 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 529.69 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121395227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).