2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone

C43H53FN10O7 — CID 178030952

About 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone

2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone (PubChem CID 178030952) has the molecular formula C43H53FN10O7 and a molecular weight of 840.96 g/mol. Its IUPAC name is 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
• PubChem CID: 178030952
• Molecular Formula: C43H53FN10O7
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.41
• IUPAC Name: 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)CC5(O)CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)c6F)CC5)[C@H](CO)C4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C43H53FN10O7/c1-26(2)32-16-33(35(57)17-34(32)56)41(59)53-22-28-4-3-27(15-29(28)23-53)21-50-9-10-54(31(24-50)25-55)36(58)18-43(60)5-7-51(8-6-43)39-37(44)40(52-11-13-61-14-12-52)49-38(48-39)30-19-46-42(45)47-20-30/h3-4,15-17,19-20,26,31,55-57,60H,5-14,18,21-25H2,1-2H3,(H2,45,46,47)/t31-/m0/s1
• InChIKey: ADXSSNIFOIDGIN-HKBQPEDESA-N
• XLogP: 2.61
• TPSA: 218.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone (CID 178030952) is 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)CC5(O)CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)c6F)CC5)[C@H](CO)C4)cc3C2)c(O)cc1O.

What is the InChIKey of 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

The InChIKey is ADXSSNIFOIDGIN-HKBQPEDESA-N. The full InChI is InChI=1S/C43H53FN10O7/c1-26(2)32-16-33(35(57)17-34(32)56)41(59)53-22-28-4-3-27(15-29(28)23-53)21-50-9-10-54(31(24-50)25-55)36(58)18-43(60)5-7-51(8-6-43)39-37(44)40(52-11-13-61-14-12-52)49-38(48-39)30-19-46-42(45)47-20-30/h3-4,15-17,19-20,26,31,55-57,60H,5-14,18,21-25H2,1-2H3,(H2,45,46,47)/t31-/m0/s1.

What are the key properties of 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?

2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone has a molecular weight of 840.96 g/mol, XLogP of 2.61, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-aminopyrimidin-5-yl)-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl]-4-hydroxypiperidin-4-yl]-1-[(2S)-4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 178030952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).