4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H36F2N6O3 — CID 171656676

About 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171656676) has the molecular formula C36H36F2N6O3 and a molecular weight of 638.72 g/mol. Its IUPAC name is 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171656676
• Molecular Formula: C36H36F2N6O3
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.28
• IUPAC Name: 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OC/C(=C\C)CN5CC6CC6C5)nc4c3F)c12
• InChI: InChI=1S/C36H36F2N6O3/c1-4-19(13-43-14-21-10-22(21)15-43)18-47-36-41-33-30(34(42-36)44-16-23-7-8-24(17-44)39-23)35(46-3)40-32(31(33)38)27-12-25(45)11-20-6-9-28(37)26(5-2)29(20)27/h2,4,6,9,11-12,21-24,39,45H,7-8,10,13-18H2,1,3H3/b19-4-
• InChIKey: GJBONDRZYVHUOO-PVOVUMCXSA-N
• XLogP: 5.04
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171656676) is 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OC/C(=C\C)CN5CC6CC6C5)nc4c3F)c12.

What is the InChIKey of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is GJBONDRZYVHUOO-PVOVUMCXSA-N. The full InChI is InChI=1S/C36H36F2N6O3/c1-4-19(13-43-14-21-10-22(21)15-43)18-47-36-41-33-30(34(42-36)44-16-23-7-8-24(17-44)39-23)35(46-3)40-32(31(33)38)27-12-25(45)11-20-6-9-28(37)26(5-2)29(20)27/h2,4,6,9,11-12,21-24,39,45H,7-8,10,13-18H2,1,3H3/b19-4-.

What are the key properties of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 638.72 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)but-2-enoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171656676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).