[3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

C52H65N11O6S — CID 178031059

About [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

[3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178031059) has the molecular formula C52H65N11O6S and a molecular weight of 972.23 g/mol. Its IUPAC name is [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 178031059
• Molecular Formula: C52H65N11O6S
• Molecular Weight: 972.23 g/mol
• Exact Mass: 971.48
• IUPAC Name: [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-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)N5CCC6(CC5)CC(N5CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC5)CO6)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C52H65N11O6S/c1-33(2)41-23-42(45(65)24-44(41)64)50(67)63-29-36-4-3-34(21-37(36)30-63)28-58-9-5-35(6-10-58)49(66)62-11-7-52(8-12-62)25-39(32-69-52)60-15-13-59(14-16-60)31-40-22-43-46(70-40)48(61-17-19-68-20-18-61)57-47(56-43)38-26-54-51(53)55-27-38/h3-4,21-24,26-27,33,35,39,64-65H,5-20,25,28-32H2,1-2H3,(H2,53,54,55)
• InChIKey: DEGUCEGLGKXPLN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 190.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.23
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 178031059) is [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-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 [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-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)N5CCC6(CC5)CC(N5CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC5)CO6)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is DEGUCEGLGKXPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N11O6S/c1-33(2)41-23-42(45(65)24-44(41)64)50(67)63-29-36-4-3-34(21-37(36)30-63)28-58-9-5-35(6-10-58)49(66)62-11-7-52(8-12-62)25-39(32-69-52)60-15-13-59(14-16-60)31-40-22-43-46(70-40)48(61-17-19-68-20-18-61)57-47(56-43)38-26-54-51(53)55-27-38/h3-4,21-24,26-27,33,35,39,64-65H,5-20,25,28-32H2,1-2H3,(H2,53,54,55).

What are the key properties of [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

[3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-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 972.23 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-1-oxa-8-azaspiro[4.5]decan-8-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 178031059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).