1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone

C25H28F3N5O2 — CID 175866639

About 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone (PubChem CID 175866639) has the molecular formula C25H28F3N5O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
• PubChem CID: 175866639
• Molecular Formula: C25H28F3N5O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.24
• IUPAC Name: 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
• SMILES: [2H]C([2H])([2H])OC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3cn2)CCN(C(C)=O)CC1
• InChI: InChI=1S/C25H28F3N5O2/c1-14(17-6-5-7-18(22(17)26)23(27)28)30-24-19-12-21(29-13-20(19)31-15(2)32-24)25(35-4)8-10-33(11-9-25)16(3)34/h5-7,12-14,23H,8-11H2,1-4H3,(H,30,31,32)/t14-/m1/s1/i4D3
• InChIKey: PRKLCILCAMOILR-FRBPAEEZSA-N
• XLogP: 5.07
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone (CID 175866639) is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone is [2H]C([2H])([2H])OC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3cn2)CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone?

The InChIKey is PRKLCILCAMOILR-FRBPAEEZSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-14(17-6-5-7-18(22(17)26)23(27)28)30-24-19-12-21(29-13-20(19)31-15(2)32-24)25(35-4)8-10-33(11-9-25)16(3)34/h5-7,12-14,23H,8-11H2,1-4H3,(H,30,31,32)/t14-/m1/s1/i4D3.

What are the key properties of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone?

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone has a molecular weight of 490.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 175866639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).