[5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C55H58F2N8O6 — CID 174198614

About [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 174198614) has the molecular formula C55H58F2N8O6 and a molecular weight of 965.11 g/mol. Its IUPAC name is [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 174198614
• Molecular Formula: C55H58F2N8O6
• Molecular Weight: 965.11 g/mol
• Exact Mass: 964.44
• IUPAC Name: [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(CN(C)CCOc7ccc8c(c7)CN(C(=O)c7cc(C(C)C)c(O)cc7O)C8)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H58F2N8O6/c1-5-40-45(56)11-7-33-16-38(66)18-43(48(33)40)50-49(57)51-44(21-58-50)52(64-27-36-8-9-37(28-64)59-36)61-54(60-51)71-30-55(12-13-55)29-63-23-32(24-63)22-62(4)14-15-70-39-10-6-34-25-65(26-35(34)17-39)53(69)42-19-41(31(2)3)46(67)20-47(42)68/h1,6-7,10-11,16-21,31-32,36-37,59,66-68H,8-9,12-15,22-30H2,2-4H3
• InChIKey: SHWBBEOIDZRPRZ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 159.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 174198614) is [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

What is the SMILES notation for [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The canonical SMILES for [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(CN(C)CCOc7ccc8c(c7)CN(C(=O)c7cc(C(C)C)c(O)cc7O)C8)C6)CC5)nc4c3F)c12.

What is the InChIKey of [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is SHWBBEOIDZRPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58F2N8O6/c1-5-40-45(56)11-7-33-16-38(66)18-43(48(33)40)50-49(57)51-44(21-58-50)52(64-27-36-8-9-37(28-64)59-36)61-54(60-51)71-30-55(12-13-55)29-63-23-32(24-63)22-62(4)14-15-70-39-10-6-34-25-65(26-35(34)17-39)53(69)42-19-41(31(2)3)46(67)20-47(42)68/h1,6-7,10-11,16-21,31-32,36-37,59,66-68H,8-9,12-15,22-30H2,2-4H3.

What are the key properties of [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 965.11 g/mol, XLogP of 7.54, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]azetidin-3-yl]methyl-methylamino]ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 174198614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).