1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

C55H73F2N11O8 — CID 144707985

About 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 144707985) has the molecular formula C55H73F2N11O8 and a molecular weight of 1054.25 g/mol. Its IUPAC name is 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• PubChem CID: 144707985
• Molecular Formula: C55H73F2N11O8
• Molecular Weight: 1054.25 g/mol
• Exact Mass: 1053.56
• IUPAC Name: 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• SMILES: CCNCC(O)COc1cccc(-c2nc(NC3CCC(F)(F)C3)c(C)c(-c3c(C)noc3C)n2)c1.CCOC(=O)N1CCC(Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1C
• InChI: InChI=1S/C29H40N6O5.C26H33F2N5O3/c1-7-38-29(37)35-12-11-22(13-17(35)2)31-27-18(3)26(25-19(4)34-40-20(25)5)32-28(33-27)21-9-8-10-24(14-21)39-16-23(36)15-30-6;1-5-29-13-20(34)14-35-21-8-6-7-18(11-21)25-31-23(22-16(3)33-36-17(22)4)15(2)24(32-25)30-19-9-10-26(27,28)12-19/h8-10,14,17,22-23,30,36H,7,11-13,15-16H2,1-6H3,(H,31,32,33);6-8,11,19-20,29,34H,5,9-10,12-14H2,1-4H3,(H,30,31,32)
• InChIKey: YFXDDGAJGXIMMC-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 240.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1054.25
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The IUPAC name of 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 144707985) is 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is CCNCC(O)COc1cccc(-c2nc(NC3CCC(F)(F)C3)c(C)c(-c3c(C)noc3C)n2)c1.CCOC(=O)N1CCC(Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1C.

What is the InChIKey of 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The InChIKey is YFXDDGAJGXIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5.C26H33F2N5O3/c1-7-38-29(37)35-12-11-22(13-17(35)2)31-27-18(3)26(25-19(4)34-40-20(25)5)32-28(33-27)21-9-8-10-24(14-21)39-16-23(36)15-30-6;1-5-29-13-20(34)14-35-21-8-6-7-18(11-21)25-31-23(22-16(3)33-36-17(22)4)15(2)24(32-25)30-19-9-10-26(27,28)12-19/h8-10,14,17,22-23,30,36H,7,11-13,15-16H2,1-6H3,(H,31,32,33);6-8,11,19-20,29,34H,5,9-10,12-14H2,1-4H3,(H,30,31,32).

What are the key properties of 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 1054.25 g/mol, XLogP of 8.78, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(3,3-difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 144707985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).