3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H58FN11O4 — CID 165136900

About 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165136900) has the molecular formula C45H58FN11O4 and a molecular weight of 836.03 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165136900
• Molecular Formula: C45H58FN11O4
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.47
• IUPAC Name: 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCCCOc1cc2c(-c3cc(N4CCC(CN5CCN(CC6CCN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)[C@@H](C)C5)CC4)ncn3)n[nH]c2cn1
• InChI: InChI=1S/C45H58FN11O4/c1-3-4-5-20-61-41-21-33-36(23-47-41)51-52-43(33)35-22-39(49-28-48-35)55-16-12-30(13-17-55)25-53-18-19-56(29(2)24-53)26-31-10-14-54(15-11-31)37-7-6-32-34(42(37)46)27-57(45(32)60)38-8-9-40(58)50-44(38)59/h6-7,21-23,28-31,38H,3-5,8-20,24-27H2,1-2H3,(H,51,52)(H,50,58,59)/t29-,38?/m0/s1
• InChIKey: DWACFYIOFIQYHJ-SYOBGBQASA-N
• XLogP: 5.02
• TPSA: 156.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165136900) is 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCOc1cc2c(-c3cc(N4CCC(CN5CCN(CC6CCN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)[C@@H](C)C5)CC4)ncn3)n[nH]c2cn1.

What is the InChIKey of 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DWACFYIOFIQYHJ-SYOBGBQASA-N. The full InChI is InChI=1S/C45H58FN11O4/c1-3-4-5-20-61-41-21-33-36(23-47-41)51-52-43(33)35-22-39(49-28-48-35)55-16-12-30(13-17-55)25-53-18-19-56(29(2)24-53)26-31-10-14-54(15-11-31)37-7-6-32-34(42(37)46)27-57(45(32)60)38-8-9-40(58)50-44(38)59/h6-7,21-23,28-31,38H,3-5,8-20,24-27H2,1-2H3,(H,51,52)(H,50,58,59)/t29-,38?/m0/s1.

What are the key properties of 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 836.03 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[4-[[(2S)-2-methyl-4-[[1-[6-(5-pentoxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165136900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).