4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H27F3N4O2 — CID 138750791

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750791) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750791
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(O)(CC3)CC4)c(=O)cc2n1
• InChI: InChI=1S/C25H27F3N4O2/c1-14(16-4-3-5-17(21(16)26)22(27)28)29-23-18-13-32(20(33)12-19(18)30-15(2)31-23)24-6-9-25(34,10-7-24)11-8-24/h3-5,12-14,22,34H,6-11H2,1-2H3,(H,29,30,31)/t14-,24?,25?/m1/s1
• InChIKey: LQAYWPGINPYXTE-PAYKONRZSA-N
• XLogP: 5.14
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750791) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(O)(CC3)CC4)c(=O)cc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is LQAYWPGINPYXTE-PAYKONRZSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-14(16-4-3-5-17(21(16)26)22(27)28)29-23-18-13-32(20(33)12-19(18)30-15(2)31-23)24-6-9-25(34,10-7-24)11-8-24/h3-5,12-14,22,34H,6-11H2,1-2H3,(H,29,30,31)/t14-,24?,25?/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 472.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).