6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C27H28F3N5O — CID 163365572

About 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 163365572) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 163365572
• Molecular Formula: C27H28F3N5O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
• SMILES: C#Cc1c(=O)n(C23CCN(CC2)CC3)cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3C)nc(C)nc12
• InChI: InChI=1S/C27H28F3N5O/c1-5-19-23-21(15-35(25(19)36)26-9-12-34(13-10-26)14-11-26)24(33-18(4)32-23)31-17(3)20-7-6-8-22(16(20)2)27(28,29)30/h1,6-8,15,17H,9-14H2,2-4H3,(H,31,32,33)/t17-/m1/s1
• InChIKey: IJRXMMATCDXGHS-QGZVFWFLSA-N
• XLogP: 4.78
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 163365572) is 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is C#Cc1c(=O)n(C23CCN(CC2)CC3)cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3C)nc(C)nc12.

What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is IJRXMMATCDXGHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-5-19-23-21(15-35(25(19)36)26-9-12-34(13-10-26)14-11-26)24(33-18(4)32-23)31-17(3)20-7-6-8-22(16(20)2)27(28,29)30/h1,6-8,15,17H,9-14H2,2-4H3,(H,31,32,33)/t17-/m1/s1.

What are the key properties of 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 495.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-azabicyclo[2.2.2]octan-4-yl)-8-ethynyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 163365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).