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

C34H37N5O2S2 — CID 121395357

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

4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121395357) has the molecular formula C34H37N5O2S2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one
• PubChem CID: 121395357
• Molecular Formula: C34H37N5O2S2
• Molecular Weight: 611.84 g/mol
• Exact Mass: 611.24
• IUPAC Name: 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one
• SMILES: CC(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
• InChI: InChI=1S/C34H37N5O2S2/c1-24(23-37-12-14-38(15-13-37)26-6-3-2-4-7-26)35-25-10-11-30-32(20-25)42-31-9-5-8-28(34(31)43-30)29-21-27(22-33(40)36-29)39-16-18-41-19-17-39/h2-11,20-22,24,35H,12-19,23H2,1H3,(H,36,40)
• InChIKey: YFIOCZJCCOHCAH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one (CID 121395357) is 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one is CC(CN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2.

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

The InChIKey is YFIOCZJCCOHCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S2/c1-24(23-37-12-14-38(15-13-37)26-6-3-2-4-7-26)35-25-10-11-30-32(20-25)42-31-9-5-8-28(34(31)43-30)29-21-27(22-33(40)36-29)39-16-18-41-19-17-39/h2-11,20-22,24,35H,12-19,23H2,1H3,(H,36,40).

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

4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 611.84 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121395357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).