2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide

C29H30F2N6O3 — CID 176923732

About 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide

2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide (PubChem CID 176923732) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide
• PubChem CID: 176923732
• Molecular Formula: C29H30F2N6O3
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(/C=C/F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1
• InChI: InChI=1S/C29H30F2N6O3/c1-18(2)37(8-6-30)28(38)21-9-19(31)3-4-24(21)40-26-14-33-17-35-27(26)36-15-29(16-36)10-20(11-29)39-25-5-7-34-23-13-32-12-22(23)25/h3-9,14,17-18,20,32H,10-13,15-16H2,1-2H3/b8-6+
• InChIKey: XZLQZVPQAKAMPZ-SOFGYWHQSA-N
• XLogP: 4.75
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide (CID 176923732) is 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide is CC(C)N(/C=C/F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1.

What is the InChIKey of 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide?

The InChIKey is XZLQZVPQAKAMPZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-18(2)37(8-6-30)28(38)21-9-19(31)3-4-24(21)40-26-14-33-17-35-27(26)36-15-29(16-36)10-20(11-29)39-25-5-7-34-23-13-32-12-22(23)25/h3-9,14,17-18,20,32H,10-13,15-16H2,1-2H3/b8-6+.

What are the key properties of 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide?

2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide has a molecular weight of 548.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-[(E)-2-fluoroethenyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).