4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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

C37H38F2N6O3 — CID 171656643

About 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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)pent-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 171656643) has the molecular formula C37H38F2N6O3 and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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)pent-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: 171656643
• Molecular Formula: C37H38F2N6O3
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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\CC)CN5CC6CC6C5)nc4c3F)c12
• InChI: InChI=1S/C37H38F2N6O3/c1-4-6-20(14-44-15-22-11-23(22)16-44)19-48-37-42-34-31(35(43-37)45-17-24-8-9-25(18-45)40-24)36(47-3)41-33(32(34)39)28-13-26(46)12-21-7-10-29(38)27(5-2)30(21)28/h2,6-7,10,12-13,22-25,40,46H,4,8-9,11,14-19H2,1,3H3/b20-6-
• InChIKey: YOZZBQRIRUQRPX-IOXNKQMXSA-N
• XLogP: 5.43
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	5.43
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)pent-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)pent-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 171656643) is 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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)pent-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)pent-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\CC)CN5CC6CC6C5)nc4c3F)c12.

What is the InChIKey of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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 YOZZBQRIRUQRPX-IOXNKQMXSA-N. The full InChI is InChI=1S/C37H38F2N6O3/c1-4-6-20(14-44-15-22-11-23(22)16-44)19-48-37-42-34-31(35(43-37)45-17-24-8-9-25(18-45)40-24)36(47-3)41-33(32(34)39)28-13-26(46)12-21-7-10-29(38)27(5-2)30(21)28/h2,6-7,10,12-13,22-25,40,46H,4,8-9,11,14-19H2,1,3H3/b20-6-.

What are the key properties of 4-[2-[(Z)-2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)pent-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)pent-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 652.75 g/mol, XLogP of 5.43, 9 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)pent-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 171656643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).