1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone

C29H34N4O — CID 148526543

About 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone

1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone (PubChem CID 148526543) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
• PubChem CID: 148526543
• Molecular Formula: C29H34N4O
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.27
• IUPAC Name: 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)Cc1nc(C(C)c3ccccc3)nc(NCCCN3CCCCC3)c1-2
• InChI: InChI=1S/C29H34N4O/c1-20(22-10-5-3-6-11-22)28-31-26-19-24-18-23(21(2)34)12-13-25(24)27(26)29(32-28)30-14-9-17-33-15-7-4-8-16-33/h3,5-6,10-13,18,20H,4,7-9,14-17,19H2,1-2H3,(H,30,31,32)
• InChIKey: MPLKPEMJZIFOKD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?

The IUPAC name of 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone (CID 148526543) is 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone.

What is the SMILES notation for 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?

The canonical SMILES for 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone is CC(=O)c1ccc2c(c1)Cc1nc(C(C)c3ccccc3)nc(NCCCN3CCCCC3)c1-2.

What is the InChIKey of 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?

The InChIKey is MPLKPEMJZIFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-20(22-10-5-3-6-11-22)28-31-26-19-24-18-23(21(2)34)12-13-25(24)27(26)29(32-28)30-14-9-17-33-15-7-4-8-16-33/h3,5-6,10-13,18,20H,4,7-9,14-17,19H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?

1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone has a molecular weight of 454.62 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 148526543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).