[5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C44H51FN10O5S — CID 178031186

About [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 178031186) has the molecular formula C44H51FN10O5S and a molecular weight of 851.02 g/mol. Its IUPAC name is [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• PubChem CID: 178031186
• Molecular Formula: C44H51FN10O5S
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.37
• IUPAC Name: [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C5(F)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C44H51FN10O5S/c1-27(2)33-19-34(37(57)20-36(33)56)41(58)55-24-29-4-3-28(17-30(29)25-55)23-52-9-11-54(12-10-52)42(59)44(45)5-7-51(8-6-44)26-32-18-35-38(61-32)40(53-13-15-60-16-14-53)50-39(49-35)31-21-47-43(46)48-22-31/h3-4,17-22,27,56-57H,5-16,23-26H2,1-2H3,(H2,46,47,48)
• InChIKey: MFEBQIRZBDHBDX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 177.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The IUPAC name of [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 178031186) is [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

What is the SMILES notation for [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The canonical SMILES for [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C5(F)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

The InChIKey is MFEBQIRZBDHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN10O5S/c1-27(2)33-19-34(37(57)20-36(33)56)41(58)55-24-29-4-3-28(17-30(29)25-55)23-52-9-11-54(12-10-52)42(59)44(45)5-7-51(8-6-44)26-32-18-35-38(61-32)40(53-13-15-60-16-14-53)50-39(49-35)31-21-47-43(46)48-22-31/h3-4,17-22,27,56-57H,5-16,23-26H2,1-2H3,(H2,46,47,48).

What are the key properties of [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?

[5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 851.02 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-fluoropiperidine-4-carbonyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 178031186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).