1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione

C58H68F3N9O7 — CID 171485262

About 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485262) has the molecular formula C58H68F3N9O7 and a molecular weight of 1060.23 g/mol. Its IUPAC name is 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485262
• Molecular Formula: C58H68F3N9O7
• Molecular Weight: 1060.23 g/mol
• Exact Mass: 1059.52
• IUPAC Name: 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6cc(N8CCC(=O)NC8=O)c(C)cc6F)CC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H68F3N9O7/c1-6-41-45(59)9-8-39-27-40(77-35-75-5)28-43(49(39)41)51-50(61)52-44(30-62-51)53(69-18-7-13-57(4,74)34-69)65-55(64-52)76-33-36(2)31-66-22-24-67(25-23-66)32-38-10-14-58(15-11-38)16-20-68(21-17-58)54(72)42-29-47(37(3)26-46(42)60)70-19-12-48(71)63-56(70)73/h1,8-9,26-30,36,38,74H,7,10-25,31-35H2,2-5H3,(H,63,71,73)/t36-,57-/m1/s1
• InChIKey: AGAZRPWBMGVQQL-DNGJHCCESA-N
• XLogP: 8.08
• TPSA: 166.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.23
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 171485262) is 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione is C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6cc(N8CCC(=O)NC8=O)c(C)cc6F)CC7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is AGAZRPWBMGVQQL-DNGJHCCESA-N. The full InChI is InChI=1S/C58H68F3N9O7/c1-6-41-45(59)9-8-39-27-40(77-35-75-5)28-43(49(39)41)51-50(61)52-44(30-62-51)53(69-18-7-13-57(4,74)34-69)65-55(64-52)76-33-36(2)31-66-22-24-67(25-23-66)32-38-10-14-58(15-11-38)16-20-68(21-17-58)54(72)42-29-47(37(3)26-46(42)60)70-19-12-48(71)63-56(70)73/h1,8-9,26-30,36,38,74H,7,10-25,31-35H2,2-5H3,(H,63,71,73)/t36-,57-/m1/s1.

What are the key properties of 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1060.23 g/mol, XLogP of 8.08, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[(2R)-3-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-4-fluoro-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).