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

C51H61F3N10O5S — CID 178031096

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

[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone (PubChem CID 178031096) has the molecular formula C51H61F3N10O5S and a molecular weight of 983.17 g/mol. Its IUPAC name is [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 178031096
• Molecular Formula: C51H61F3N10O5S
• Molecular Weight: 983.17 g/mol
• Exact Mass: 982.45
• IUPAC Name: [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)cc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C51H61F3N10O5S/c1-31(2)38-23-39(44(66)25-43(38)65)50(68)64-28-34-4-3-32(21-35(34)29-64)27-59-11-7-36(8-12-59)61-13-15-63(16-14-61)49(67)33-5-9-60(10-6-33)30-37-22-42-46(70-37)48(62-17-19-69-20-18-62)58-47(57-42)40-26-56-45(55)24-41(40)51(52,53)54/h3-4,21-26,31,33,36,65-66H,5-20,27-30H2,1-2H3,(H2,55,56)
• InChIKey: DCLBWRNHAOSXCT-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.17
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone (CID 178031096) is [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone.

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

The canonical SMILES for [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)cc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O.

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

The InChIKey is DCLBWRNHAOSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F3N10O5S/c1-31(2)38-23-39(44(66)25-43(38)65)50(68)64-28-34-4-3-32(21-35(34)29-64)27-59-11-7-36(8-12-59)61-13-15-63(16-14-61)49(67)33-5-9-60(10-6-33)30-37-22-42-46(70-37)48(62-17-19-69-20-18-62)58-47(57-42)40-26-56-45(55)24-41(40)51(52,53)54/h3-4,21-26,31,33,36,65-66H,5-20,27-30H2,1-2H3,(H2,55,56).

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

[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 983.17 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 178031096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).