[5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone

C60H68FN9O5 — CID 176552260

About [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone

[5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552260) has the molecular formula C60H68FN9O5 and a molecular weight of 1014.26 g/mol. Its IUPAC name is [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 176552260
• Molecular Formula: C60H68FN9O5
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1013.53
• IUPAC Name: [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCN(Cc8ccc9c(c8)CN(C(=O)c8cc(C(C)C)c(OC)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H68FN9O5/c1-5-40-7-6-8-41-24-46(71)25-49(53(40)41)55-54(61)56-50(28-62-55)57(69-33-44-11-12-45(34-69)63-44)65-59(64-56)75-36-60(15-16-60)35-68-21-19-67(20-22-68)29-38-13-17-66(18-14-38)30-39-9-10-42-31-70(32-43(42)23-39)58(73)48-26-47(37(2)3)52(74-4)27-51(48)72/h1,6-10,23-28,37-38,44-45,63,71-72H,11-22,29-36H2,2-4H3
• InChIKey: OBSYYOKKXMSOIJ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
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-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone (CID 176552260) is [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone.

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

The canonical SMILES for [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCN(Cc8ccc9c(c8)CN(C(=O)c8cc(C(C)C)c(OC)cc8O)C9)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone?

The InChIKey is OBSYYOKKXMSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68FN9O5/c1-5-40-7-6-8-41-24-46(71)25-49(53(40)41)55-54(61)56-50(28-62-55)57(69-33-44-11-12-45(34-69)63-44)65-59(64-56)75-36-60(15-16-60)35-68-21-19-67(20-22-68)29-38-13-17-66(18-14-38)30-39-9-10-42-31-70(32-43(42)23-39)58(73)48-26-47(37(2)3)52(74-4)27-51(48)72/h1,6-10,23-28,37-38,44-45,63,71-72H,11-22,29-36H2,2-4H3.

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

[5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone has a molecular weight of 1014.26 g/mol, XLogP of 8.29, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).