2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one

C30H28FN5O2S — CID 71097795

About 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one

2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one (PubChem CID 71097795) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one
• PubChem CID: 71097795
• Molecular Formula: C30H28FN5O2S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one
• SMILES: CN1CCN(Cc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)[nH]c5=O)cc4F)c3s2)CC1
• InChI: InChI=1S/C30H28FN5O2S/c1-35-11-13-36(14-12-35)19-22-17-25-29(39-22)27(9-10-32-25)38-26-8-7-21(16-24(26)31)23-18-33-28(34-30(23)37)15-20-5-3-2-4-6-20/h2-10,16-18H,11-15,19H2,1H3,(H,33,34,37)
• InChIKey: WMGUAVIZOBIOCK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one (CID 71097795) is 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one is CN1CCN(Cc2cc3nccc(Oc4ccc(-c5cnc(Cc6ccccc6)[nH]c5=O)cc4F)c3s2)CC1.

What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one?

The InChIKey is WMGUAVIZOBIOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c1-35-11-13-36(14-12-35)19-22-17-25-29(39-22)27(9-10-32-25)38-26-8-7-21(16-24(26)31)23-18-33-28(34-30(23)37)15-20-5-3-2-4-6-20/h2-10,16-18H,11-15,19H2,1H3,(H,33,34,37).

What are the key properties of 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one?

2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 541.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[3-fluoro-4-[2-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 71097795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).