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

C30H35FN6O2 — CID 176925084

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

2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176925084) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176925084
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Cc3ccnc4c3CNC4)C2)C1)C(C)C
• InChI: InChI=1S/C30H35FN6O2/c1-4-37(19(2)3)29(38)23-10-22(31)5-6-26(23)39-27-15-33-18-35-28(27)36-16-30(17-36)11-20(12-30)9-21-7-8-34-25-14-32-13-24(21)25/h5-8,10,15,18-20,32H,4,9,11-14,16-17H2,1-3H3
• InChIKey: KWYDDQKUOWOIAD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176925084) is 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Cc3ccnc4c3CNC4)C2)C1)C(C)C.

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

The InChIKey is KWYDDQKUOWOIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-4-37(19(2)3)29(38)23-10-22(31)5-6-26(23)39-27-15-33-18-35-28(27)36-16-30(17-36)11-20(12-30)9-21-7-8-34-25-14-32-13-24(21)25/h5-8,10,15,18-20,32H,4,9,11-14,16-17H2,1-3H3.

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

2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 530.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176925084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).