3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H55FN10O5 — CID 171080205

About 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171080205) has the molecular formula C45H55FN10O5 and a molecular weight of 835.00 g/mol. Its IUPAC name is 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171080205
• Molecular Formula: C45H55FN10O5
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.43
• IUPAC Name: 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(Oc2ccc3[nH]nc(-c4cc(N5CCO[C@@H](CN6CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6(C)C)C5)ncn4)c3c2)CC1
• InChI: InChI=1S/C45H55FN10O5/c1-44(2)26-52(22-28-10-14-53(15-11-28)36-7-5-31-33(40(36)46)25-56(43(31)59)37-8-9-39(57)49-42(37)58)16-17-55(44)24-30-23-54(18-19-60-30)38-21-35(47-27-48-38)41-32-20-29(61-45(3)12-13-45)4-6-34(32)50-51-41/h4-7,20-21,27-28,30,37H,8-19,22-26H2,1-3H3,(H,50,51)(H,49,57,58)/t30-,37?/m1/s1
• InChIKey: WULKDBCTTRQXGA-XNAWBMTISA-N
• XLogP: 4.37
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171080205) is 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCO[C@@H](CN6CCN(CC7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6(C)C)C5)ncn4)c3c2)CC1.

What is the InChIKey of 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WULKDBCTTRQXGA-XNAWBMTISA-N. The full InChI is InChI=1S/C45H55FN10O5/c1-44(2)26-52(22-28-10-14-53(15-11-28)36-7-5-31-33(40(36)46)25-56(43(31)59)37-8-9-39(57)49-42(37)58)16-17-55(44)24-30-23-54(18-19-60-30)38-21-35(47-27-48-38)41-32-20-29(61-45(3)12-13-45)4-6-34(32)50-51-41/h4-7,20-21,27-28,30,37H,8-19,22-26H2,1-3H3,(H,50,51)(H,49,57,58)/t30-,37?/m1/s1.

What are the key properties of 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 835.00 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3,3-dimethyl-4-[[(2S)-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171080205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).