6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one

C30H27F2N5O3 — CID 166533377

About 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one

6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533377) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533377
• Molecular Formula: C30H27F2N5O3
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC)nc(N5CC6CCC(C5)N6)c4c(=O)n3C3CCC3)c12
• InChI: InChI=1S/C30H27F2N5O3/c1-3-20-22(31)10-7-15-11-19(38)12-21(23(15)20)27-25(32)26-24(29(39)37(27)18-5-4-6-18)28(35-30(34-26)40-2)36-13-16-8-9-17(14-36)33-16/h1,7,10-12,16-18,33,38H,4-6,8-9,13-14H2,2H3
• InChIKey: VYMNIGRUAIOASM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.25
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 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one (CID 166533377) is 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC)nc(N5CC6CCC(C5)N6)c4c(=O)n3C3CCC3)c12.

What is the InChIKey of 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one?

The InChIKey is VYMNIGRUAIOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-3-20-22(31)10-7-15-11-19(38)12-21(23(15)20)27-25(32)26-24(29(39)37(27)18-5-4-6-18)28(35-30(34-26)40-2)36-13-16-8-9-17(14-36)33-16/h1,7,10-12,16-18,33,38H,4-6,8-9,13-14H2,2H3.

What are the key properties of 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one?

6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one has a molecular weight of 543.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).