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

C26H23N5O3S2 — CID 118464674

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

3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 118464674) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-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-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• PubChem CID: 118464674
• Molecular Formula: C26H23N5O3S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.12
• IUPAC Name: 3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OC5CCNC5)cc4)c(C)c23)C1=O
• InChI: InChI=1S/C26H23N5O3S2/c1-14-12-20(32)31(26(14)33)30-24-21-15(2)22(36-25(21)29-23(28-24)19-4-3-11-35-19)16-5-7-17(8-6-16)34-18-9-10-27-13-18/h3-8,11-12,18,27H,9-10,13H2,1-2H3,(H,28,29,30)
• InChIKey: FOJZIGZHGPHHHF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.78
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-pyrrolidin-3-yloxyphenyl)-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-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 118464674) is 3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-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-pyrrolidin-3-yloxyphenyl)-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-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OC5CCNC5)cc4)c(C)c23)C1=O.

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

The InChIKey is FOJZIGZHGPHHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-14-12-20(32)31(26(14)33)30-24-21-15(2)22(36-25(21)29-23(28-24)19-4-3-11-35-19)16-5-7-17(8-6-16)34-18-9-10-27-13-18/h3-8,11-12,18,27H,9-10,13H2,1-2H3,(H,28,29,30).

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

3-methyl-1-[[5-methyl-6-(4-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 517.64 g/mol, XLogP of 4.78, 6 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-pyrrolidin-3-yloxyphenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 118464674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).