N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C25H31FN4O2S — CID 163719908

About N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 163719908) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 163719908
• Molecular Formula: C25H31FN4O2S
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.22
• IUPAC Name: N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: COc1ccc(C2CCN(c3nc4c(c(NC(C)/C=C\C=C(/C)F)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C25H31FN4O2S/c1-17(26)5-4-6-18(2)27-24-23-22(13-16-33(23)31)28-25(29-24)30-14-11-20(12-15-30)19-7-9-21(32-3)10-8-19/h4-10,18,20H,11-16H2,1-3H3,(H,27,28,29)/b6-4-,17-5+
• InChIKey: KQQCERFFCINXOZ-PMOVNYAYSA-N
• XLogP: 4.76
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 163719908) is N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is COc1ccc(C2CCN(c3nc4c(c(NC(C)/C=C\C=C(/C)F)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is KQQCERFFCINXOZ-PMOVNYAYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-17(26)5-4-6-18(2)27-24-23-22(13-16-33(23)31)28-25(29-24)30-14-11-20(12-15-30)19-7-9-21(32-3)10-8-19/h4-10,18,20H,11-16H2,1-3H3,(H,27,28,29)/b6-4-,17-5+.

What are the key properties of N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 470.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z,5E)-6-fluorohepta-3,5-dien-2-yl]-2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163719908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).