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

C50H63N11O6S — CID 178031126

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

[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 178031126) has the molecular formula C50H63N11O6S and a molecular weight of 946.19 g/mol. Its IUPAC name is [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone
• PubChem CID: 178031126
• Molecular Formula: C50H63N11O6S
• Molecular Weight: 946.19 g/mol
• Exact Mass: 945.47
• IUPAC Name: [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC6)[C@H](CO)C5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C50H63N11O6S/c1-31(2)40-21-41(44(64)22-43(40)63)49(66)60-26-34-4-3-32(19-35(34)27-60)25-56-11-7-37(8-12-56)59-13-14-61(38(28-59)30-62)48(65)33-5-9-57(10-6-33)29-39-20-42-45(68-39)47(58-15-17-67-18-16-58)55-46(54-42)36-23-52-50(51)53-24-36/h3-4,19-24,31,33,37-38,62-64H,5-18,25-30H2,1-2H3,(H2,51,52,53)/t38-/m0/s1
• InChIKey: JSCINXCONRMIEP-LHEWISCISA-N
• XLogP: 4.64
• TPSA: 201.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.19
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone (CID 178031126) is [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC6)[C@H](CO)C5)CC4)cc3C2)c(O)cc1O.

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

The InChIKey is JSCINXCONRMIEP-LHEWISCISA-N. The full InChI is InChI=1S/C50H63N11O6S/c1-31(2)40-21-41(44(64)22-43(40)63)49(66)60-26-34-4-3-32(19-35(34)27-60)25-56-11-7-37(8-12-56)59-13-14-61(38(28-59)30-62)48(65)33-5-9-57(10-6-33)29-39-20-42-45(68-39)47(58-15-17-67-18-16-58)55-46(54-42)36-23-52-50(51)53-24-36/h3-4,19-24,31,33,37-38,62-64H,5-18,25-30H2,1-2H3,(H2,51,52,53)/t38-/m0/s1.

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

[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 946.19 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[(2S)-4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 178031126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).