5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

C25H26BrN5S — CID 21011976

About 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21011976) has the molecular formula C25H26BrN5S and a molecular weight of 508.49 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 21011976
• Molecular Formula: C25H26BrN5S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.11
• IUPAC Name: 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CCc1sc2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1-c1ccc(Br)cc1
• InChI: InChI=1S/C25H26BrN5S/c1-3-21-22(17-4-6-18(26)7-5-17)23-24(27-16-28-25(23)32-21)29-19-8-10-20(11-9-19)31-14-12-30(2)13-15-31/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29)
• InChIKey: UAFWATOSVVJZQR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 21011976) is 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is CCc1sc2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1-c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is UAFWATOSVVJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5S/c1-3-21-22(17-4-6-18(26)7-5-17)23-24(27-16-28-25(23)32-21)29-19-8-10-20(11-9-19)31-14-12-30(2)13-15-31/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29).

What are the key properties of 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?

5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 508.49 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).