3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

C40H42F2N6O3 — CID 171083732

About 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde

3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (PubChem CID 171083732) has the molecular formula C40H42F2N6O3 and a molecular weight of 692.81 g/mol. Its IUPAC name is 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
• PubChem CID: 171083732
• Molecular Formula: C40H42F2N6O3
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.33
• IUPAC Name: 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CCC(C=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H42F2N6O3/c1-2-29-32(41)4-3-25-15-28(50)17-30(33(25)29)35-34(42)36-31(18-43-35)37(48-19-26-16-27(20-48)44-26)46-38(45-36)51-23-40(9-10-40)22-47-13-11-39(12-14-47)7-5-24(21-49)6-8-39/h1,3-4,15,17-18,21,24,26-27,44,50H,5-14,16,19-20,22-23H2
• InChIKey: UGCUTPYRQHSVKE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?

The IUPAC name of 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde (CID 171083732) is 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde.

What is the SMILES notation for 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?

The canonical SMILES for 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6)nc(OCC5(CN6CCC7(CCC(C=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?

The InChIKey is UGCUTPYRQHSVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N6O3/c1-2-29-32(41)4-3-25-15-28(50)17-30(33(25)29)35-34(42)36-31(18-43-35)37(48-19-26-16-27(20-48)44-26)46-38(45-36)51-23-40(9-10-40)22-47-13-11-39(12-14-47)7-5-24(21-49)6-8-39/h1,3-4,15,17-18,21,24,26-27,44,50H,5-14,16,19-20,22-23H2.

What are the key properties of 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde?

3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde has a molecular weight of 692.81 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde is sourced from PubChem (CID 171083732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).