2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol

C55H74F2N12O9 — CID 144707918

About 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol

2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol (PubChem CID 144707918) has the molecular formula C55H74F2N12O9 and a molecular weight of 1085.27 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol.

Molecular Properties

• Compound Name: 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
• PubChem CID: 144707918
• Molecular Formula: C55H74F2N12O9
• Molecular Weight: 1085.27 g/mol
• Exact Mass: 1084.57
• IUPAC Name: 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
• SMILES: CCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCCC3)n2)c1.CN(C)C=O.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCC(F)F)CC3)n2)c1
• InChI: InChI=1S/C27H34F2N6O5.C25H33N5O3.C3H7NO/c1-16-24(23-17(2)33-40-18(23)3)31-25(19-6-5-7-21(12-19)38-14-20(36)13-30-4)32-26(16)34-8-10-35(11-9-34)27(37)39-15-22(28)29;1-5-26-14-20(31)15-32-21-10-8-9-19(13-21)24-27-23(22-17(3)29-33-18(22)4)16(2)25(28-24)30-11-6-7-12-30;1-4(2)3-5/h5-7,12,20,22,30,36H,8-11,13-15H2,1-4H3;8-10,13,20,26,31H,5-7,11-12,14-15H2,1-4H3;3H,1-2H3
• InChIKey: UZJRQLWBFUDLGB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 242.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.27
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The IUPAC name of 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol (CID 144707918) is 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol.

What is the SMILES notation for 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The canonical SMILES for 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol is CCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCCC3)n2)c1.CN(C)C=O.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCC(F)F)CC3)n2)c1.

What is the InChIKey of 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The InChIKey is UZJRQLWBFUDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O5.C25H33N5O3.C3H7NO/c1-16-24(23-17(2)33-40-18(23)3)31-25(19-6-5-7-21(12-19)38-14-20(36)13-30-4)32-26(16)34-8-10-35(11-9-34)27(37)39-15-22(28)29;1-5-26-14-20(31)15-32-21-10-8-9-19(13-21)24-27-23(22-17(3)29-33-18(22)4)16(2)25(28-24)30-11-6-7-12-30;1-4(2)3-5/h5-7,12,20,22,30,36H,8-11,13-15H2,1-4H3;8-10,13,20,26,31H,5-7,11-12,14-15H2,1-4H3;3H,1-2H3.

What are the key properties of 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol has a molecular weight of 1085.27 g/mol, XLogP of 6.58, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 144707918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).