2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine

C37H50FN7O3 — CID 176924655

About 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine

2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine (PubChem CID 176924655) has the molecular formula C37H50FN7O3 and a molecular weight of 659.85 g/mol. Its IUPAC name is 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine
• PubChem CID: 176924655
• Molecular Formula: C37H50FN7O3
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.40
• IUPAC Name: 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C3CCCN3CC4)C2)C1)C(C)C.CCN(C)C
• InChI: InChI=1S/C33H39FN6O3.C4H11N/c1-4-40(21(2)3)32(41)24-14-22(34)7-8-27(24)43-29-17-35-20-37-31(29)39-18-33(19-39)15-23(16-33)42-28-9-11-36-25-10-13-38-12-5-6-26(38)30(25)28;1-4-5(2)3/h7-9,11,14,17,20-21,23,26H,4-6,10,12-13,15-16,18-19H2,1-3H3;4H2,1-3H3
• InChIKey: VTECTEHUOWFBQK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 87.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine?

The IUPAC name of 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine (CID 176924655) is 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3C3CCCN3CC4)C2)C1)C(C)C.CCN(C)C.

What is the InChIKey of 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine?

The InChIKey is VTECTEHUOWFBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3.C4H11N/c1-4-40(21(2)3)32(41)24-14-22(34)7-8-27(24)43-29-17-35-20-37-31(29)39-18-33(19-39)15-23(16-33)42-28-9-11-36-25-10-13-38-12-5-6-26(38)30(25)28;1-4-5(2)3/h7-9,11,14,17,20-21,23,26H,4-6,10,12-13,15-16,18-19H2,1-3H3;4H2,1-3H3.

What are the key properties of 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine?

2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine has a molecular weight of 659.85 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(5,6,8,9,10,10a-hexahydropyrrolo[2,1-f][1,6]naphthyridin-1-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;N,N-dimethylethanamine is sourced from PubChem (CID 176924655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).