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

C30H31FN6O3S — CID 24789931

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 24789931) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 24789931
• Molecular Formula: C30H31FN6O3S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.22
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
• SMILES: Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12
• InChI: InChI=1S/C30H31FN6O3S/c1-20-26-28(36-14-12-35(13-15-36)23-5-3-2-4-22(23)31)32-18-33-29(26)41-27(20)30(38)37-10-8-34(9-11-37)17-21-6-7-24-25(16-21)40-19-39-24/h2-7,16,18H,8-15,17,19H2,1H3
• InChIKey: AMZXRUUILHMEOH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 74.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 24789931) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

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

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12.

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

The InChIKey is AMZXRUUILHMEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-20-26-28(36-14-12-35(13-15-36)23-5-3-2-4-22(23)31)32-18-33-29(26)41-27(20)30(38)37-10-8-34(9-11-37)17-21-6-7-24-25(16-21)40-19-39-24/h2-7,16,18H,8-15,17,19H2,1H3.

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 574.68 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 24789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).