2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C24H24Cl2FN5OS — CID 143795803

About 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143795803) has the molecular formula C24H24Cl2FN5OS and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 143795803
• Molecular Formula: C24H24Cl2FN5OS
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.11
• IUPAC Name: 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: O=S1CCc2nc(N3CCN(c4cc(Cl)cc(Cl)c4)CC3)nc(NC3=C/C=C\CC/C(F)=C\3)c21
• InChI: InChI=1S/C24H24Cl2FN5OS/c25-16-12-17(26)14-20(13-16)31-7-9-32(10-8-31)24-29-21-6-11-34(33)22(21)23(30-24)28-19-5-3-1-2-4-18(27)15-19/h1,3,5,12-15H,2,4,6-11H2,(H,28,29,30)/b3-1-,18-15+,19-5+
• InChIKey: HCZLOSDCUSPVPN-DNAXHVOXSA-N
• XLogP: 5.27
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143795803) is 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCN(c4cc(Cl)cc(Cl)c4)CC3)nc(NC3=C/C=C\CC/C(F)=C\3)c21.

What is the InChIKey of 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is HCZLOSDCUSPVPN-DNAXHVOXSA-N. The full InChI is InChI=1S/C24H24Cl2FN5OS/c25-16-12-17(26)14-20(13-16)31-7-9-32(10-8-31)24-29-21-6-11-34(33)22(21)23(30-24)28-19-5-3-1-2-4-18(27)15-19/h1,3,5,12-15H,2,4,6-11H2,(H,28,29,30)/b3-1-,18-15+,19-5+.

What are the key properties of 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 520.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-dichlorophenyl)piperazin-1-yl]-N-[(1E,3Z,7E)-7-fluorocycloocta-1,3,7-trien-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143795803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).