benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

C64H84FN11O9 — CID 144707817

About benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 144707817) has the molecular formula C64H84FN11O9 and a molecular weight of 1170.44 g/mol. Its IUPAC name is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

Molecular Properties

• Compound Name: benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
• PubChem CID: 144707817
• Molecular Formula: C64H84FN11O9
• Molecular Weight: 1170.44 g/mol
• Exact Mass: 1169.64
• IUPAC Name: benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
• SMILES: CC.CNCC(O)COc1cccc(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C34H41N5O6.C28H37FN6O3.C2H6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25;1-16-26(25-17(2)34-38-18(25)3)32-28(19-6-5-7-22(12-19)37-15-21(36)13-30-4)33-27(16)31-24-10-11-35(14-23(24)29)20-8-9-20;1-2/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3;5-7,12,20-21,23-24,30,36H,8-11,13-15H2,1-4H3,(H,31,32,33);1-2H3
• InChIKey: BSTPTXZBHYKARW-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 240.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.44
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The IUPAC name of benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 144707817) is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

What is the SMILES notation for benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The canonical SMILES for benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNCC(O)COc1cccc(-c2nc(NC3CCN(C4CC4)CC3F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The InChIKey is BSTPTXZBHYKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6.C28H37FN6O3.C2H6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25;1-16-26(25-17(2)34-38-18(25)3)32-28(19-6-5-7-22(12-19)37-15-21(36)13-30-4)33-27(16)31-24-10-11-35(14-23(24)29)20-8-9-20;1-2/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3;5-7,12,20-21,23-24,30,36H,8-11,13-15H2,1-4H3,(H,31,32,33);1-2H3.

What are the key properties of benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 1170.44 g/mol, XLogP of 9.81, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate;1-[3-[4-[(1-cyclopropyl-3-fluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 144707817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).