4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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

C₃₅H₃₅F₂N₇O₄ — CID 171656651

About 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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 171656651) has the molecular formula C₃₅H₃₅F₂N₇O₄ and a molecular weight of 655.71 g/mol. Its IUPAC name is 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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: 171656651
• Molecular Formula: C₃₅H₃₅F₂N₇O₄
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.27
• IUPAC Name: 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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(CN5CC6CC6C5)=N\OC)nc4c3F)c12
• InChI: InChI=1S/C35H35F2N7O4/c1-4-25-27(36)8-5-18-10-24(45)11-26(28(18)25)31-30(37)32-29(34(39-31)46-2)33(44-15-21-6-7-22(16-44)38-21)41-35(40-32)48-17-23(42-47-3)14-43-12-19-9-20(19)13-43/h1,5,8,10-11,19-22,38,45H,6-7,9,12-17H2,2-3H3/b42-23-
• InChIKey: RCSSHNUIQDUKRN-PMHDSTOGSA-N
• XLogP: 4.09
• TPSA: 117.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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 171656651) is 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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(CN5CC6CC6C5)=N\OC)nc4c3F)c12.

What is the InChIKey of 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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 RCSSHNUIQDUKRN-PMHDSTOGSA-N. The full InChI is InChI=1S/C35H35F2N7O4/c1-4-25-27(36)8-5-18-10-24(45)11-26(28(18)25)31-30(37)32-29(34(39-31)46-2)33(44-15-21-6-7-22(16-44)38-21)41-35(40-32)48-17-23(42-47-3)14-43-12-19-9-20(19)13-43/h1,5,8,10-11,19-22,38,45H,6-7,9,12-17H2,2-3H3/b42-23-.

What are the key properties of 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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 655.71 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2Z)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methoxyiminopropoxy]-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 171656651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171656651 — identifiers, structure, computed properties (public domain)

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