[2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C57H61F2N9O6 — CID 176552273

About [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552273) has the molecular formula C57H61F2N9O6 and a molecular weight of 1006.17 g/mol. Its IUPAC name is [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 176552273
• Molecular Formula: C57H61F2N9O6
• Molecular Weight: 1006.17 g/mol
• Exact Mass: 1005.47
• IUPAC Name: [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CCC(Oc8ccc9c(n8)CN(C(=O)c8cc(C(C)C)c(O)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H61F2N9O6/c1-4-40-45(58)9-5-33-21-38(69)22-43(50(33)40)52-51(59)53-44(25-60-52)54(67-27-35-7-8-36(28-67)61-35)64-56(63-53)73-31-57(15-16-57)30-65-17-11-37(12-18-65)66-19-13-39(14-20-66)74-49-10-6-34-26-68(29-46(34)62-49)55(72)42-23-41(32(2)3)47(70)24-48(42)71/h1,5-6,9-10,21-25,32,35-37,39,61,69-71H,7-8,11-20,26-31H2,2-3H3
• InChIKey: JSDFNLAOOLWNCA-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 172.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.17
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 176552273) is [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

What is the SMILES notation for [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The canonical SMILES for [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CCC(Oc8ccc9c(n8)CN(C(=O)c8cc(C(C)C)c(O)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is JSDFNLAOOLWNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61F2N9O6/c1-4-40-45(58)9-5-33-21-38(69)22-43(50(33)40)52-51(59)53-44(25-60-52)54(67-27-35-7-8-36(28-67)61-35)64-56(63-53)73-31-57(15-16-57)30-65-17-11-37(12-18-65)66-19-13-39(14-20-66)74-49-10-6-34-26-68(29-46(34)62-49)55(72)42-23-41(32(2)3)47(70)24-48(42)71/h1,5-6,9-10,21-25,32,35-37,39,61,69-71H,7-8,11-20,26-31H2,2-3H3.

What are the key properties of [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 1006.17 g/mol, XLogP of 8.00, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[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]piperidin-4-yl]piperidin-4-yl]oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).