ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate

C31H30FN7O2S — CID 166001729

About ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate

ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate (PubChem CID 166001729) has the molecular formula C31H30FN7O2S and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate
• PubChem CID: 166001729
• Molecular Formula: C31H30FN7O2S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.22
• IUPAC Name: ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)nc(-c2sc3nc(-c4ccccc4)nc(N4CCNCC4c4ccc(F)cc4)c3c2C)nc1N
• InChI: InChI=1S/C31H30FN7O2S/c1-4-41-31(40)24-18(3)35-28(36-26(24)33)25-17(2)23-29(37-27(38-30(23)42-25)20-8-6-5-7-9-20)39-15-14-34-16-22(39)19-10-12-21(32)13-11-19/h5-13,22,34H,4,14-16H2,1-3H3,(H2,33,35,36)
• InChIKey: DNPWULKJELCWGQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 119.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate (CID 166001729) is ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2sc3nc(-c4ccccc4)nc(N4CCNCC4c4ccc(F)cc4)c3c2C)nc1N.

What is the InChIKey of ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate?

The InChIKey is DNPWULKJELCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S/c1-4-41-31(40)24-18(3)35-28(36-26(24)33)25-17(2)23-29(37-27(38-30(23)42-25)20-8-6-5-7-9-20)39-15-14-34-16-22(39)19-10-12-21(32)13-11-19/h5-13,22,34H,4,14-16H2,1-3H3,(H2,33,35,36).

What are the key properties of ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate?

ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[4-[2-(4-fluorophenyl)piperazin-1-yl]-5-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 166001729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).