2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione

C44H53FN10O3 — CID 170625604

About 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione

2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione (PubChem CID 170625604) has the molecular formula C44H53FN10O3 and a molecular weight of 788.97 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione
• PubChem CID: 170625604
• Molecular Formula: C44H53FN10O3
• Molecular Weight: 788.97 g/mol
• Exact Mass: 788.43
• IUPAC Name: 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione
• SMILES: Nc1nnc(-c2cc(F)ccc2O)cc1N1CC2CCC(C1)N2c1nccc(C2CCN(C3CCCCC3)CC2)n1.O=C1CCC(N2CCc3ccccc32)C(=O)N1
• InChI: InChI=1S/C31H39FN8O.C13H14N2O2/c32-21-6-9-29(41)25(16-21)27-17-28(30(33)37-36-27)39-18-23-7-8-24(19-39)40(23)31-34-13-10-26(35-31)20-11-14-38(15-12-20)22-4-2-1-3-5-22;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h6,9-10,13,16-17,20,22-24,41H,1-5,7-8,11-12,14-15,18-19H2,(H2,33,37);1-4,11H,5-8H2,(H,14,16,17)
• InChIKey: DINBJPCXWLCMIH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 156.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.97
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
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 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione?

The IUPAC name of 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione (CID 170625604) is 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione.

What is the SMILES notation for 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione?

The canonical SMILES for 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione is Nc1nnc(-c2cc(F)ccc2O)cc1N1CC2CCC(C1)N2c1nccc(C2CCN(C3CCCCC3)CC2)n1.O=C1CCC(N2CCc3ccccc32)C(=O)N1.

What is the InChIKey of 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione?

The InChIKey is DINBJPCXWLCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O.C13H14N2O2/c32-21-6-9-29(41)25(16-21)27-17-28(30(33)37-36-27)39-18-23-7-8-24(19-39)40(23)31-34-13-10-26(35-31)20-11-14-38(15-12-20)22-4-2-1-3-5-22;16-12-6-5-11(13(17)14-12)15-8-7-9-3-1-2-4-10(9)15/h6,9-10,13,16-17,20,22-24,41H,1-5,7-8,11-12,14-15,18-19H2,(H2,33,37);1-4,11H,5-8H2,(H,14,16,17).

What are the key properties of 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione?

2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione has a molecular weight of 788.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenol;3-(2,3-dihydroindol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 170625604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).