[1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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

C50H60F3N11O5S — CID 178031146

About [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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 178031146) has the molecular formula C50H60F3N11O5S and a molecular weight of 984.16 g/mol. Its IUPAC name is [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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: 178031146
• Molecular Formula: C50H60F3N11O5S
• Molecular Weight: 984.16 g/mol
• Exact Mass: 983.45
• IUPAC Name: [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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)nc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C50H60F3N11O5S/c1-30(2)37-23-38(42(66)24-41(37)65)48(68)64-27-33-4-3-31(21-34(33)28-64)26-59-11-7-35(8-12-59)61-13-15-63(16-14-61)47(67)32-5-9-60(10-6-32)29-36-22-40-43(70-36)46(62-17-19-69-20-18-62)58-45(56-40)39-25-55-49(54)57-44(39)50(51,52)53/h3-4,21-25,30,32,35,65-66H,5-20,26-29H2,1-2H3,(H2,54,55,57)
• InChIKey: LXEBWWCSOMSCME-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 180.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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 178031146) is [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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)nc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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 LXEBWWCSOMSCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F3N11O5S/c1-30(2)37-23-38(42(66)24-41(37)65)48(68)64-27-33-4-3-31(21-34(33)28-64)26-59-11-7-35(8-12-59)61-13-15-63(16-14-61)47(67)32-5-9-60(10-6-32)29-36-22-40-43(70-36)46(62-17-19-69-20-18-62)58-45(56-40)39-25-55-49(54)57-44(39)50(51,52)53/h3-4,21-25,30,32,35,65-66H,5-20,26-29H2,1-2H3,(H2,54,55,57).

What are the key properties of [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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 984.16 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-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 178031146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).