ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H47FN4O6 — CID 71267867

About ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 71267867) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 71267867
• Molecular Formula: C37H47FN4O6
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.35
• IUPAC Name: ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C(=O)NCC34CC5C[C@H](C3)C(O)[C@@H](C5)C4)nn2c1-c1cc(F)c2c(c1C)CCCO2
• InChI: InChI=1S/C37H47FN4O6/c1-7-46-35(45)33(48-36(4,5)6)29-20(3)40-28-14-27(34(44)39-18-37-15-21-11-22(16-37)31(43)23(12-21)17-37)41-42(28)30(29)25-13-26(38)32-24(19(25)2)9-8-10-47-32/h13-14,21-23,31,33,43H,7-12,15-18H2,1-6H3,(H,39,44)/t21?,22-,23+,31?,33-,37?/m0/s1
• InChIKey: YSBKDEZNPBBVSO-NRPBFESBSA-N
• XLogP: 5.81
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 71267867) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C(=O)NCC34CC5C[C@H](C3)C(O)[C@@H](C5)C4)nn2c1-c1cc(F)c2c(c1C)CCCO2.

What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is YSBKDEZNPBBVSO-NRPBFESBSA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-7-46-35(45)33(48-36(4,5)6)29-20(3)40-28-14-27(34(44)39-18-37-15-21-11-22(16-37)31(43)23(12-21)17-37)41-42(28)30(29)25-13-26(38)32-24(19(25)2)9-8-10-47-32/h13-14,21-23,31,33,43H,7-12,15-18H2,1-6H3,(H,39,44)/t21?,22-,23+,31?,33-,37?/m0/s1.

What are the key properties of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 662.80 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[[(3R,5S)-4-hydroxy-1-adamantyl]methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 71267867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).