4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile

C28H24N6O2S2 — CID 121394674

About 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile

4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile (PubChem CID 121394674) has the molecular formula C28H24N6O2S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile
• PubChem CID: 121394674
• Molecular Formula: C28H24N6O2S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.14
• IUPAC Name: 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile
• SMILES: CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ccnc(C#N)n1
• InChI: InChI=1S/C28H24N6O2S2/c1-17(21-7-8-30-26(16-29)32-21)31-18-5-6-23-25(13-18)37-24-4-2-3-20(28(24)38-23)22-14-19(15-27(35)33-22)34-9-11-36-12-10-34/h2-8,13-15,17,31H,9-12H2,1H3,(H,33,35)
• InChIKey: GLBFJPVIHXGYEB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile (CID 121394674) is 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile is CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ccnc(C#N)n1.

What is the InChIKey of 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile?

The InChIKey is GLBFJPVIHXGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2S2/c1-17(21-7-8-30-26(16-29)32-21)31-18-5-6-23-25(13-18)37-24-4-2-3-20(28(24)38-23)22-14-19(15-27(35)33-22)34-9-11-36-12-10-34/h2-8,13-15,17,31H,9-12H2,1H3,(H,33,35).

What are the key properties of 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile?

4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile has a molecular weight of 540.67 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 121394674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).