[8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone

C52H65N11O5S — CID 178031255

About [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone

[8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 178031255) has the molecular formula C52H65N11O5S and a molecular weight of 956.23 g/mol. Its IUPAC name is [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 178031255
• Molecular Formula: C52H65N11O5S
• Molecular Weight: 956.23 g/mol
• Exact Mass: 955.49
• IUPAC Name: [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CC5CCN(C(=O)C6CC7CCC(C6)N7Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C52H65N11O5S/c1-32(2)42-23-43(46(65)24-45(42)64)51(67)62-29-35-4-3-34(19-37(35)30-62)28-59-13-11-58(12-14-59)27-33-7-9-61(10-8-33)50(66)36-20-39-5-6-40(21-36)63(39)31-41-22-44-47(69-41)49(60-15-17-68-18-16-60)57-48(56-44)38-25-54-52(53)55-26-38/h3-4,19,22-26,32-33,36,39-40,64-65H,5-18,20-21,27-31H2,1-2H3,(H2,53,54,55)
• InChIKey: VNQHOPZRXIEGGI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 180.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.23
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?

The IUPAC name of [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone (CID 178031255) is [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CC5CCN(C(=O)C6CC7CCC(C6)N7Cc6cc7nc(-c8cnc(N)nc8)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?

The InChIKey is VNQHOPZRXIEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N11O5S/c1-32(2)42-23-43(46(65)24-45(42)64)51(67)62-29-35-4-3-34(19-37(35)30-62)28-59-13-11-58(12-14-59)27-33-7-9-61(10-8-33)50(66)36-20-39-5-6-40(21-36)63(39)31-41-22-44-47(69-41)49(60-15-17-68-18-16-60)57-48(56-44)38-25-54-52(53)55-26-38/h3-4,19,22-26,32-33,36,39-40,64-65H,5-18,20-21,27-31H2,1-2H3,(H2,53,54,55).

What are the key properties of [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone?

[8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 956.23 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 178031255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).