2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone

C45H53N9O7S — CID 178031081

About 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone

2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone (PubChem CID 178031081) has the molecular formula C45H53N9O7S and a molecular weight of 864.04 g/mol. Its IUPAC name is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone
• PubChem CID: 178031081
• Molecular Formula: C45H53N9O7S
• Molecular Weight: 864.04 g/mol
• Exact Mass: 863.38
• IUPAC Name: 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(OC4CCN(C(=O)CC5(O)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C45H53N9O7S/c1-27(2)34-19-35(38(56)20-37(34)55)43(58)54-24-28-3-4-32(17-29(28)25-54)61-31-5-9-52(10-6-31)39(57)21-45(59)7-11-51(12-8-45)26-33-18-36-40(62-33)42(53-13-15-60-16-14-53)50-41(49-36)30-22-47-44(46)48-23-30/h3-4,17-20,22-23,27,31,55-56,59H,5-16,21,24-26H2,1-2H3,(H2,46,47,48)
• InChIKey: BDVKJXFMUGVFBX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 203.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.04
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone?

The IUPAC name of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone (CID 178031081) is 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(OC4CCN(C(=O)CC5(O)CCN(Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone?

The InChIKey is BDVKJXFMUGVFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O7S/c1-27(2)34-19-35(38(56)20-37(34)55)43(58)54-24-28-3-4-32(17-29(28)25-54)61-31-5-9-52(10-6-31)39(57)21-45(59)7-11-51(12-8-45)26-33-18-36-40(62-33)42(53-13-15-60-16-14-53)50-41(49-36)30-22-47-44(46)48-23-30/h3-4,17-20,22-23,27,31,55-56,59H,5-16,21,24-26H2,1-2H3,(H2,46,47,48).

What are the key properties of 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone?

2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone has a molecular weight of 864.04 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-4-yl]-1-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 178031081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).