4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C36H39FN6O2 — CID 172768999

About 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 172768999) has the molecular formula C36H39FN6O2 and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 172768999
• Molecular Formula: C36H39FN6O2
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.31
• IUPAC Name: 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CCC6(CCCC6N)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H39FN6O2/c1-2-23-7-3-8-24-19-25(44)20-26(29(23)24)31-30(37)32-27(21-39-31)33(42-17-13-35(14-18-42)10-4-9-28(35)38)41-34(40-32)45-22-36-11-5-15-43(36)16-6-12-36/h1,3,7-8,19-21,28,44H,4-6,9-18,22,38H2
• InChIKey: MRTSKDPGHNDBOM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 172768999) is 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CCC6(CCCC6N)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is MRTSKDPGHNDBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O2/c1-2-23-7-3-8-24-19-25(44)20-26(29(23)24)31-30(37)32-27(21-39-31)33(42-17-13-35(14-18-42)10-4-9-28(35)38)41-34(40-32)45-22-36-11-5-15-43(36)16-6-12-36/h1,3,7-8,19-21,28,44H,4-6,9-18,22,38H2.

What are the key properties of 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 606.75 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-8-azaspiro[4.5]decan-8-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 172768999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).