[4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium

C21H21FN7OS+ — CID 163462191

About [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium

[4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium (PubChem CID 163462191) has the molecular formula C21H21FN7OS+ and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium.

Molecular Properties

• Compound Name: [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium
• PubChem CID: 163462191
• Molecular Formula: C21H21FN7OS+
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium
• SMILES: CCNc1ncnc(NCc2nc3scc(C)c3c(=O)n2-c2ccccc2F)c1C=[NH2+]
• InChI: InChI=1S/C21H20FN7OS/c1-3-24-18-13(8-23)19(27-11-26-18)25-9-16-28-20-17(12(2)10-31-20)21(30)29(16)15-7-5-4-6-14(15)22/h4-8,10-11,23H,3,9H2,1-2H3,(H2,24,25,26,27)/p+1
• InChIKey: BPOBXTWEHDFPOD-UHFFFAOYSA-O
• XLogP: 1.91
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium?

The IUPAC name of [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium (CID 163462191) is [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium.

What is the SMILES notation for [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium?

The canonical SMILES for [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium is CCNc1ncnc(NCc2nc3scc(C)c3c(=O)n2-c2ccccc2F)c1C=[NH2+].

What is the InChIKey of [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium?

The InChIKey is BPOBXTWEHDFPOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20FN7OS/c1-3-24-18-13(8-23)19(27-11-26-18)25-9-16-28-20-17(12(2)10-31-20)21(30)29(16)15-7-5-4-6-14(15)22/h4-8,10-11,23H,3,9H2,1-2H3,(H2,24,25,26,27)/p+1.

What are the key properties of [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium?

[4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium has a molecular weight of 438.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(ethylamino)-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidin-5-yl]methylideneazanium is sourced from PubChem (CID 163462191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).