6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C62H68N12O4S4 — CID 158168946

About 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 158168946) has the molecular formula C62H68N12O4S4 and a molecular weight of 1173.57 g/mol. Its IUPAC name is 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 158168946
• Molecular Formula: C62H68N12O4S4
• Molecular Weight: 1173.57 g/mol
• Exact Mass: 1172.44
• IUPAC Name: 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: CCN(C)CCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1cnc(C)cn1.CNCCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1cnc(C)cn1
• InChI: InChI=1S/C32H36N6O2S2.C30H32N6O2S2/c1-4-37(3)11-10-25(27-20-33-21(2)19-34-27)35-22-8-9-28-30(16-22)41-29-7-5-6-24(32(29)42-28)26-17-23(18-31(39)36-26)38-12-14-40-15-13-38;1-19-17-33-25(18-32-19)23(8-9-31-2)34-20-6-7-26-28(14-20)39-27-5-3-4-22(30(27)40-26)24-15-21(16-29(37)35-24)36-10-12-38-13-11-36/h5-9,16-20,25,35H,4,10-15H2,1-3H3,(H,36,39);3-7,14-18,23,31,34H,8-13H2,1-2H3,(H,35,37)
• InChIKey: FXFBFWQIFNIRAA-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 181.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.57
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 158168946) is 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CCN(C)CCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1cnc(C)cn1.CNCCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1cnc(C)cn1.

What is the InChIKey of 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is FXFBFWQIFNIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2S2.C30H32N6O2S2/c1-4-37(3)11-10-25(27-20-33-21(2)19-34-27)35-22-8-9-28-30(16-22)41-29-7-5-6-24(32(29)42-28)26-17-23(18-31(39)36-26)38-12-14-40-15-13-38;1-19-17-33-25(18-32-19)23(8-9-31-2)34-20-6-7-26-28(14-20)39-27-5-3-4-22(30(27)40-26)24-15-21(16-29(37)35-24)36-10-12-38-13-11-36/h5-9,16-20,25,35H,4,10-15H2,1-3H3,(H,36,39);3-7,14-18,23,31,34H,8-13H2,1-2H3,(H,35,37).

What are the key properties of 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 1173.57 g/mol, XLogP of 11.44, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[[3-[ethyl(methyl)amino]-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one;6-[7-[[3-(methylamino)-1-(5-methylpyrazin-2-yl)propyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 158168946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).