1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H36F2N6O3 — CID 90428267

About 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90428267) has the molecular formula C25H36F2N6O3 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 90428267
• Molecular Formula: C25H36F2N6O3
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.28
• IUPAC Name: 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(N[C@H]3CCCO3)c(C)c(N3CCN(CC(F)F)CC3)n2)c1
• InChI: InChI=1S/C25H36F2N6O3/c1-17-23(29-22-7-4-12-35-22)30-24(18-5-3-6-20(13-18)36-16-19(34)14-28-2)31-25(17)33-10-8-32(9-11-33)15-21(26)27/h3,5-6,13,19,21-22,28,34H,4,7-12,14-16H2,1-2H3,(H,29,30,31)/t19?,22-/m1/s1
• InChIKey: MNXBORYOABRNAF-AVKWCDSFSA-N
• XLogP: 2.35
• TPSA: 95.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90428267) is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@H]3CCCO3)c(C)c(N3CCN(CC(F)F)CC3)n2)c1.

What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is MNXBORYOABRNAF-AVKWCDSFSA-N. The full InChI is InChI=1S/C25H36F2N6O3/c1-17-23(29-22-7-4-12-35-22)30-24(18-5-3-6-20(13-18)36-16-19(34)14-28-2)31-25(17)33-10-8-32(9-11-33)15-21(26)27/h3,5-6,13,19,21-22,28,34H,4,7-12,14-16H2,1-2H3,(H,29,30,31)/t19?,22-/m1/s1.

What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 506.60 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(2R)-oxolan-2-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).