4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C26H22F2N6O — CID 169184904

About 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169184904) has the molecular formula C26H22F2N6O and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169184904
• Molecular Formula: C26H22F2N6O
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.18
• IUPAC Name: 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N)nc(N5CCC6(CCCN6)C5)nc4c3F)c12
• InChI: InChI=1S/C26H22F2N6O/c1-2-16-19(27)5-4-14-10-15(35)11-17(20(14)16)22-21(28)23-18(12-30-22)24(29)33-25(32-23)34-9-7-26(13-34)6-3-8-31-26/h1,4-5,10-12,31,35H,3,6-9,13H2,(H2,29,32,33)
• InChIKey: XPHLITQPJRQAFV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169184904) is 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N)nc(N5CCC6(CCCN6)C5)nc4c3F)c12.

What is the InChIKey of 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is XPHLITQPJRQAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O/c1-2-16-19(27)5-4-14-10-15(35)11-17(20(14)16)22-21(28)23-18(12-30-22)24(29)33-25(32-23)34-9-7-26(13-34)6-3-8-31-26/h1,4-5,10-12,31,35H,3,6-9,13H2,(H2,29,32,33).

What are the key properties of 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 472.50 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169184904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).