6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C30H37N5O2S2 — CID 121468101

About 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121468101) has the molecular formula C30H37N5O2S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121468101
• Molecular Formula: C30H37N5O2S2
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.24
• IUPAC Name: 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: CC(CCN1CCN(C)CC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
• InChI: InChI=1S/C30H37N5O2S2/c1-21(8-9-34-12-10-33(2)11-13-34)31-22-6-7-26-28(18-22)38-27-5-3-4-24(30(27)39-26)25-19-23(20-29(36)32-25)35-14-16-37-17-15-35/h3-7,18-21,31H,8-17H2,1-2H3,(H,32,36)
• InChIKey: XHYRPEXKBQERSH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121468101) is 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

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

The canonical SMILES for 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is CC(CCN1CCN(C)CC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.

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

The InChIKey is XHYRPEXKBQERSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S2/c1-21(8-9-34-12-10-33(2)11-13-34)31-22-6-7-26-28(18-22)38-27-5-3-4-24(30(27)39-26)25-19-23(20-29(36)32-25)35-14-16-37-17-15-35/h3-7,18-21,31H,8-17H2,1-2H3,(H,32,36).

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

6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 563.79 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121468101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).