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

C54H70N12O5S — CID 178030903

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

[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 178030903) has the molecular formula C54H70N12O5S and a molecular weight of 999.30 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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 178030903
• Molecular Formula: C54H70N12O5S
• Molecular Weight: 999.30 g/mol
• Exact Mass: 998.53
• IUPAC Name: [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C6CCN(C(=O)C7CCN(Cc8cc9nc(-c%10cnc(N)nc%10)nc(N%10CCOCC%10)c9s8)CC7)CC6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C54H70N12O5S/c1-35(2)44-27-45(48(68)28-47(44)67)53(70)66-32-38-4-3-36(25-39(38)33-66)31-60-13-7-41(8-14-60)62-17-19-63(20-18-62)42-9-15-65(16-10-42)52(69)37-5-11-61(12-6-37)34-43-26-46-49(72-43)51(64-21-23-71-24-22-64)59-50(58-46)40-29-56-54(55)57-30-40/h3-4,25-30,35,37,41-42,67-68H,5-24,31-34H2,1-2H3,(H2,55,56,57)
• InChIKey: ZIKPKLHJZWWRQA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.30
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 178030903) is [1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C6CCN(C(=O)C7CCN(Cc8cc9nc(-c%10cnc(N)nc%10)nc(N%10CCOCC%10)c9s8)CC7)CC6)CC5)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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is ZIKPKLHJZWWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N12O5S/c1-35(2)44-27-45(48(68)28-47(44)67)53(70)66-32-38-4-3-36(25-39(38)33-66)31-60-13-7-41(8-14-60)62-17-19-63(20-18-62)42-9-15-65(16-10-42)52(69)37-5-11-61(12-6-37)34-43-26-46-49(72-43)51(64-21-23-71-24-22-64)59-50(58-46)40-29-56-54(55)57-30-40/h3-4,25-30,35,37,41-42,67-68H,5-24,31-34H2,1-2H3,(H2,55,56,57).

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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone?

[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 999.30 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 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]-[4-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 178030903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).