6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one

C26H31F2N5O — CID 138751299

About 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one

6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751299) has the molecular formula C26H31F2N5O and a molecular weight of 467.56 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138751299
• Molecular Formula: C26H31F2N5O
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.25
• IUPAC Name: 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C34CCN(CC3)CC4)c(=O)c(C)c2n1
• InChI: InChI=1S/C26H31F2N5O/c1-15-19(6-5-7-20(15)23(27)28)17(3)29-24-21-14-33(26-8-11-32(12-9-26)13-10-26)25(34)16(2)22(21)30-18(4)31-24/h5-7,14,17,23H,8-13H2,1-4H3,(H,29,30,31)/t17-/m1/s1
• InChIKey: BEUZFLDAEOFGNM-QGZVFWFLSA-N
• XLogP: 5.02
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one (CID 138751299) is 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cn(C34CCN(CC3)CC4)c(=O)c(C)c2n1.

What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is BEUZFLDAEOFGNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31F2N5O/c1-15-19(6-5-7-20(15)23(27)28)17(3)29-24-21-14-33(26-8-11-32(12-9-26)13-10-26)25(34)16(2)22(21)30-18(4)31-24/h5-7,14,17,23H,8-13H2,1-4H3,(H,29,30,31)/t17-/m1/s1.

What are the key properties of 6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one?

6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 467.56 g/mol, XLogP of 5.02, 5 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)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).