2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C31H36FN5O3 — CID 176923737

About 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 176923737) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 176923737
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3cccc4c3CNC4)C2)C1)C(C)C
• InChI: InChI=1S/C31H36FN5O3/c1-19(2)37(20(3)4)30(38)24-10-22(32)8-9-27(24)40-28-15-34-18-35-29(28)36-16-31(17-36)11-23(12-31)39-26-7-5-6-21-13-33-14-25(21)26/h5-10,15,18-20,23,33H,11-14,16-17H2,1-4H3
• InChIKey: HMOWSUBTPJRZIP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 176923737) is 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3cccc4c3CNC4)C2)C1)C(C)C.

What is the InChIKey of 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is HMOWSUBTPJRZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-19(2)37(20(3)4)30(38)24-10-22(32)8-9-27(24)40-28-15-34-18-35-29(28)36-16-31(17-36)11-23(12-31)39-26-7-5-6-21-13-33-14-25(21)26/h5-10,15,18-20,23,33H,11-14,16-17H2,1-4H3.

What are the key properties of 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 545.66 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 176923737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).