1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H38F2N6O3 — CID 118883822

About 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883822) has the molecular formula C28H38F2N6O3 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118883822
• Molecular Formula: C28H38F2N6O3
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(NCC3CCN(CC(F)F)CC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C28H38F2N6O3/c1-17-26(25-18(2)35-39-19(25)3)33-28(21-6-5-7-23(12-21)38-16-22(37)14-31-4)34-27(17)32-13-20-8-10-36(11-9-20)15-24(29)30/h5-7,12,20,22,24,31,37H,8-11,13-16H2,1-4H3,(H,32,33,34)
• InChIKey: BLIAUHRCVHANHF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 108.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883822) is 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCC3CCN(CC(F)F)CC3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is BLIAUHRCVHANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N6O3/c1-17-26(25-18(2)35-39-19(25)3)33-28(21-6-5-7-23(12-21)38-16-22(37)14-31-4)34-27(17)32-13-20-8-10-36(11-9-20)15-24(29)30/h5-7,12,20,22,24,31,37H,8-11,13-16H2,1-4H3,(H,32,33,34).

What are the key properties of 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 544.65 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).