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

C44H51N9O6S — CID 178030898

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

[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178030898) has the molecular formula C44H51N9O6S and a molecular weight of 834.02 g/mol. Its IUPAC name is [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 178030898
• Molecular Formula: C44H51N9O6S
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.37
• IUPAC Name: [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC(O)(c6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C44H51N9O6S/c1-26(2)32-18-33(36(55)20-35(32)54)42(57)53-24-29-4-3-27(17-30(29)25-53)23-50-9-5-28(6-10-50)41(56)52-11-7-44(58,8-12-52)37-19-34-38(60-37)40(51-13-15-59-16-14-51)49-39(48-34)31-21-46-43(45)47-22-31/h3-4,17-22,26,28,54-55,58H,5-16,23-25H2,1-2H3,(H2,45,46,47)
• InChIKey: JMFCDITYOVKHRI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 194.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 178030898) is [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

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

The canonical SMILES for [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC(O)(c6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

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

The InChIKey is JMFCDITYOVKHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N9O6S/c1-26(2)32-18-33(36(55)20-35(32)54)42(57)53-24-29-4-3-27(17-30(29)25-53)23-50-9-5-28(6-10-50)41(56)52-11-7-44(58,8-12-52)37-19-34-38(60-37)40(51-13-15-59-16-14-51)49-39(48-34)31-21-46-43(45)47-22-31/h3-4,17-22,26,28,54-55,58H,5-16,23-25H2,1-2H3,(H2,45,46,47).

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

[4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 834.02 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 178030898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).