3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

C27H24N6O4S2 — CID 69406349

About 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione

3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 69406349) has the molecular formula C27H24N6O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• PubChem CID: 69406349
• Molecular Formula: C27H24N6O4S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCNC5=O)cc4)c(C)c23)C1=O
• InChI: InChI=1S/C27H24N6O4S2/c1-15-14-20(34)33(26(15)35)31-24-21-16(2)22(39-25(21)30-23(29-24)19-4-3-13-38-19)17-5-7-18(8-6-17)37-12-11-32-10-9-28-27(32)36/h3-8,13-14H,9-12H2,1-2H3,(H,28,36)(H,29,30,31)
• InChIKey: APFAGFRKWSRPFB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 69406349) is 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

What is the SMILES notation for 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The canonical SMILES for 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCNC5=O)cc4)c(C)c23)C1=O.

What is the InChIKey of 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

The InChIKey is APFAGFRKWSRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S2/c1-15-14-20(34)33(26(15)35)31-24-21-16(2)22(39-25(21)30-23(29-24)19-4-3-13-38-19)17-5-7-18(8-6-17)37-12-11-32-10-9-28-27(32)36/h3-8,13-14H,9-12H2,1-2H3,(H,28,36)(H,29,30,31).

What are the key properties of 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?

3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 560.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-methyl-6-[4-[2-(2-oxoimidazolidin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 69406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).