[4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C29H31FN6O2S — CID 4643423

About [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 4643423) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 4643423
• Molecular Formula: C29H31FN6O2S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.22
• IUPAC Name: [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
• SMILES: COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCN(c6ccc(F)cc6)CC5)c(C)c34)CC2)cc1
• InChI: InChI=1S/C29H31FN6O2S/c1-20-25-27(35-15-11-33(12-16-35)23-7-9-24(38-2)10-8-23)31-19-32-28(25)39-26(20)29(37)36-17-13-34(14-18-36)22-5-3-21(30)4-6-22/h3-10,19H,11-18H2,1-2H3
• InChIKey: UMWLEPHQRCIQNB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 65.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?

The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 4643423) is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?

The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCN(c6ccc(F)cc6)CC5)c(C)c34)CC2)cc1.

What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?

The InChIKey is UMWLEPHQRCIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-20-25-27(35-15-11-33(12-16-35)23-7-9-24(38-2)10-8-23)31-19-32-28(25)39-26(20)29(37)36-17-13-34(14-18-36)22-5-3-21(30)4-6-22/h3-10,19H,11-18H2,1-2H3.

What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?

[4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 546.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 4643423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).