3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

C25H29N5O3S — CID 69403222

About 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione

3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (PubChem CID 69403222) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• PubChem CID: 69403222
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
• SMILES: CCCc1nc(NC2=C(C)C(=O)NC2=O)c2c(C)c(-c3ccc(OCCN(C)C)cc3)sc2n1
• InChI: InChI=1S/C25H29N5O3S/c1-6-7-18-26-22(28-20-15(3)23(31)29-24(20)32)19-14(2)21(34-25(19)27-18)16-8-10-17(11-9-16)33-13-12-30(4)5/h8-11H,6-7,12-13H2,1-5H3,(H2,26,27,28,29,31,32)
• InChIKey: MCBMWRZBABEBHD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The IUPAC name of 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione (CID 69403222) is 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione.

What is the SMILES notation for 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The canonical SMILES for 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is CCCc1nc(NC2=C(C)C(=O)NC2=O)c2c(C)c(-c3ccc(OCCN(C)C)cc3)sc2n1.

What is the InChIKey of 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

The InChIKey is MCBMWRZBABEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-6-7-18-26-22(28-20-15(3)23(31)29-24(20)32)19-14(2)21(34-25(19)27-18)16-8-10-17(11-9-16)33-13-12-30(4)5/h8-11H,6-7,12-13H2,1-5H3,(H2,26,27,28,29,31,32).

What are the key properties of 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione?

3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione has a molecular weight of 479.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-propylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 69403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).