N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C35H46FN7O3 — CID 176924075

About N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 176924075) has the molecular formula C35H46FN7O3 and a molecular weight of 631.80 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• PubChem CID: 176924075
• Molecular Formula: C35H46FN7O3
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.36
• IUPAC Name: N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CCN(CCCCNC)C4)C2)C1)C(C)C
• InChI: InChI=1S/C35H46FN7O3/c1-5-43(24(2)3)34(44)28-16-25(36)8-9-30(28)46-32-19-38-23-40-33(32)42-21-35(22-42)17-26(18-35)45-31-10-13-39-29-20-41(15-11-27(29)31)14-7-6-12-37-4/h8-10,13,16,19,23-24,26,37H,5-7,11-12,14-15,17-18,20-22H2,1-4H3
• InChIKey: ATXYUXKWUIFPBO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 176924075) is N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CCN(CCCCNC)C4)C2)C1)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The InChIKey is ATXYUXKWUIFPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN7O3/c1-5-43(24(2)3)34(44)28-16-25(36)8-9-30(28)46-32-19-38-23-40-33(32)42-21-35(22-42)17-26(18-35)45-31-10-13-39-29-20-41(15-11-27(29)31)14-7-6-12-37-4/h8-10,13,16,19,23-24,26,37H,5-7,11-12,14-15,17-18,20-22H2,1-4H3.

What are the key properties of N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 631.80 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).