2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone

C₂₈H₃₃N₅O₂S — CID 161086164

About 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone

2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 161086164) has the molecular formula C₂₈H₃₃N₅O₂S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 161086164
• Molecular Formula: C₂₈H₃₃N₅O₂S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone
• SMILES: Cc1sc2c(-c3cccc4c3C=CC4)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C28H33N5O2S/c1-19-23(17-31-13-15-32(16-14-31)24(35)18-34)26-27(36-19)25(22-10-6-8-20-7-5-9-21(20)22)29-28(30-26)33-11-3-2-4-12-33/h5-6,8-10,34H,2-4,7,11-18H2,1H3
• InChIKey: MXXLUNHHJOTZTC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone (CID 161086164) is 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone is Cc1sc2c(-c3cccc4c3C=CC4)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)CO)CC1.

What is the InChIKey of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is MXXLUNHHJOTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-19-23(17-31-13-15-32(16-14-31)24(35)18-34)26-27(36-19)25(22-10-6-8-20-7-5-9-21(20)22)29-28(30-26)33-11-3-2-4-12-33/h5-6,8-10,34H,2-4,7,11-18H2,1H3.

What are the key properties of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?

2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 503.67 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 161086164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161086164 — identifiers, structure, computed properties (public domain)

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