2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C27H27F2N5S — CID 143791862

About 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 143791862) has the molecular formula C27H27F2N5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 143791862
• Molecular Formula: C27H27F2N5S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)SCC3)CC1
• InChI: InChI=1S/C27H27F2N5S/c1-2-21-24(20-15-18(29)6-7-22(20)31-21)16-8-11-34(12-9-16)27-32-23-10-13-35-25(23)26(33-27)30-19-5-3-4-17(28)14-19/h3-7,14-16,31H,2,8-13H2,1H3,(H,30,32,33)
• InChIKey: NELREYZZEISAJW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 143791862) is 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CCc1[nH]c2ccc(F)cc2c1C1CCN(c2nc3c(c(Nc4cccc(F)c4)n2)SCC3)CC1.

What is the InChIKey of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is NELREYZZEISAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5S/c1-2-21-24(20-15-18(29)6-7-22(20)31-21)16-8-11-34(12-9-16)27-32-23-10-13-35-25(23)26(33-27)30-19-5-3-4-17(28)14-19/h3-7,14-16,31H,2,8-13H2,1H3,(H,30,32,33).

What are the key properties of 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 491.61 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-ethyl-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-N-(3-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143791862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).