1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C23H23N7O3S — CID 172611221

About 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611221) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172611221
• Molecular Formula: C23H23N7O3S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.16
• IUPAC Name: 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CCN(c5ncnc6ccsc56)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H23N7O3S/c31-19-3-5-29(23(33)26-19)30-13-16-11-15(1-2-17(16)22(30)32)12-27-6-8-28(9-7-27)21-20-18(4-10-34-20)24-14-25-21/h1-2,4,10-11,14H,3,5-9,12-13H2,(H,26,31,33)
• InChIKey: SXAUJRPLROFYQS-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611221) is 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(c5ncnc6ccsc56)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is SXAUJRPLROFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c31-19-3-5-29(23(33)26-19)30-13-16-11-15(1-2-17(16)22(30)32)12-27-6-8-28(9-7-27)21-20-18(4-10-34-20)24-14-25-21/h1-2,4,10-11,14H,3,5-9,12-13H2,(H,26,31,33).

What are the key properties of 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 477.55 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).